CAS 917-23-7|CAS 20998-75-8|2,7,12,17-tetraphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene|meso-Tetraphenylporphine, l...

基本信息

化学结构

分子式

C₄₄H₃₀N₄

分子量

614.7358

精确质量

614.24704698

电荷

InChI

InChI=1S/C44H30N4/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/h1-28,45,48H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38+,44-39-,44-40+

InChIKey

YNHJECZULSZAQK-AAZAXIOTSA-N

Canonic Smiles

c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c/2\cc/c(=C(\C3=N/C(=C(\c4[nH]c1cc4)/c1ccccc1)/C=C3)/c1ccccc1)/[nH]2)/c1ccccc1

Isomeric Smiles

N1=C2/C(=c\3/[nH]/c(=C(\c4ccccc4)/C4=N/C(=C(/c5ccccc5)\c5ccc([nH]5)/C(=C\1/C=C2)/c1ccccc1)/C=C4)/cc3)/c1ccccc1

计算属性

JChem

Acid pKa

14.33949

质子受体

质子供体

LogD (pH = 5.5)

11.145424

LogD (pH = 7.4)

11.219986

Log P

11.220981

摩尔折射率

193.0014

极化性

85.83062

极化表面积

57.36

可自由旋转的化学键

里宾斯基五规则

false

数据来源

名称和标识

IUPAC标准名

2,7,12,17-tetraphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene 2,7,12,17-tetraphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

别名

meso-Tetraphenylporphine, low chlorinTETRAPHENYL PORPHINEmeso-Tetraphenylporphyrin5,10,15,20-Tetraphenyl-21H,23H-porphineTPPmeso-Tetraphenylporphyrin5,10,15,20-Tetraphenylporphin四苯基卟啉meso-Tetraphenylporphine, low chlorine内消旋-四苯基扑吩, low chlorin5,10,15,20-Tetraphenyl-21H,23H-porphine

IUPAC传统名

tetraphenylporphyrin

名称和标识

数据登录号

CAS号

917-23-720998-75-8

PubChem SID

24854864248890472484989924889048162040143

EC号

213-025-9

Beilstein号

379542