Phenyltetrabenzoporphyrin

Name: Phenyltetrabenzoporphyrin — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₄₂H₂₆N₄ — CID 135405971

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2-phenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

SMILESc1ccc(-c2c3nc(cc4[nH]c(cc5nc(cc6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1

InChIInChI=1S/C42H26N4/c1-2-12-25(13-3-1)40-41-32-20-10-8-18-30(32)38(45-41)23-36-28-16-6-4-14-26(28)34(43-36)22-35-27-15-5-7-17-29(27)37(44-35)24-39-31-19-9-11-21-33(31)42(40)46-39/h1-24,43,46H/b34-22-,35-22-,36-23-,37-24-,38-23-,39-24-,41-40-,42-40-

InChIKeyHIBYQZRRZUYMOI-HHLSSGOLSA-N

MW586.70 g/mol

LogP10.96

Rot. Bonds1

About Phenyltetrabenzoporphyrin

Phenyltetrabenzoporphyrin (PubChem CID 135405971) has the molecular formula C₄₂H₂₆N₄ and a molecular weight of 586.70 g/mol. Its IUPAC name is 2-phenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

Compound Name	Phenyltetrabenzoporphyrin
PubChem CID	135405971
Molecular Formula	C₄₂H₂₆N₄
Molecular Weight	586.70 g/mol
Exact Mass	586.22
IUPAC Name	2-phenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILES	c1ccc(-c2c3nc(cc4[nH]c(cc5nc(cc6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1
InChI	InChI=1S/C42H26N4/c1-2-12-25(13-3-1)40-41-32-20-10-8-18-30(32)38(45-41)23-36-28-16-6-4-14-26(28)34(43-36)22-35-27-15-5-7-17-29(27)37(44-35)24-39-31-19-9-11-21-33(31)42(40)46-39/h1-24,43,46H/b34-22-,35-22-,36-23-,37-24-,38-23-,39-24-,41-40-,42-40-
InChIKey	HIBYQZRRZUYMOI-HHLSSGOLSA-N
XLogP	10.96
TPSA	57.36 Å²
H-Bond Donors	2
H-Bond Acceptors	2
Rotatable Bonds	1
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.70
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of Phenyltetrabenzoporphyrin?

The IUPAC name of Phenyltetrabenzoporphyrin (CID 135405971) is 2-phenyl-37,38,39,40-tetrazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

What is the SMILES notation for Phenyltetrabenzoporphyrin?

The canonical SMILES for Phenyltetrabenzoporphyrin is c1ccc(-c2c3nc(cc4[nH]c(cc5nc(cc6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1.

What is the InChIKey of Phenyltetrabenzoporphyrin?

The InChIKey is HIBYQZRRZUYMOI-HHLSSGOLSA-N. The full InChI is InChI=1S/C42H26N4/c1-2-12-25(13-3-1)40-41-32-20-10-8-18-30(32)38(45-41)23-36-28-16-6-4-14-26(28)34(43-36)22-35-27-15-5-7-17-29(27)37(44-35)24-39-31-19-9-11-21-33(31)42(40)46-39/h1-24,43,46H/b34-22-,35-22-,36-23-,37-24-,38-23-,39-24-,41-40-,42-40-.

What are the key properties of Phenyltetrabenzoporphyrin?

Phenyltetrabenzoporphyrin has a molecular weight of 586.70 g/mol, XLogP of 10.96, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Phenyltetrabenzoporphyrin is sourced from PubChem (CID 135405971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 135405971 — identifiers, structure, computed properties (public domain)

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