22-oxo-2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-vanadahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaene

• ChemBase编号: 145727
• 分子式: C44H38N4OV
• 平均质量: 689.74022
• 单一同位素质量: 689.24852136
• SMILES: c1ccc(cc1)C1C2NC(C(c3n4c(C(C5NC(C(c6n(c1cc6)[V]4=O)c1ccccc1)C=C5)c1ccccc1)cc3)c1ccccc1)C=C2
• Canonical SMILES: O=[V]1n2c3ccc2C(C2C=CC(C(c4n1c(cc4)C(C1NC(C3c3ccccc3)C=C1)c1ccccc1)c1ccccc1)N2)c1ccccc1
• InChI: InChI=1S/C44H38N4.O.V/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;;/h1-28,33,35,38,40-45,48H;;/q-2;;+2
• InChIKey: PVZWGIZMCAARHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 22-oxo-2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-vanadahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1(20),4,8,10,14,18-hexaene
• IUPAC传统名: 22-oxo-2,7,12,17-tetraphenyl-21,23,24,25-tetraaza-22-vanadahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1(20),4,8,10,14,18-hexaene
• 别名: 氧代[5,10,15,20-四苯基卟吩(2-)]钒; 氧钒(IV)基内消旋-四苯基卟吩; 四苯基卟吩氧化钒; Oxo[5,10,15,20-tetraphenylporphinato(2-)]vanadium; Vanadyl(IV) meso-tetraphenylporphine; 5,10,15,20-Tetraphenyl-21H,23H-porphine vanadium(IV) oxide

登记号

• CAS号: 14705-63-6
• MDL号: MFCD00012154
• PubChem SID: 162239930; 24857122
• PubChem CID: 71311184

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.033459824
• LogD (pH = 7.4): 1.6676894
• Log P: 7.1092
• 摩尔折射率: 196.8877 cm^3
• 极化性: 78.49819 Å^3
• 极化表面积: 50.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 紫外吸收波长: λmax 423 nm

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• Empirical Formula (Hill Notation): C44H28N4OV

详细说明

Sigma Aldrich - 283649

包装
2.5 g in glass bottle
500 mg in glass bottle