triazanium;4-[20-(4-aminophenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate

C44H40N8O9S3 — CID 137314525

IUPACtriazanium;4-[20-(4-aminophenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate
SMILESNc1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C44H31N5O9S3.3H3N/c45-29-9-1-25(2-10-29)41-33-17-19-35(46-33)42(26-3-11-30(12-4-26)59(50,51)52)37-21-23-39(48-37)44(28-7-15-32(16-8-28)61(56,57)58)40-24-22-38(49-40)43(36-20-18-34(41)47-36)27-5-13-31(14-6-27)60(53,54)55;;;/h1-24,46,49H,45H2,(H,50,51,52)(H,53,54,55)(H,56,57,58);3*1H3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;
InChIKeyBDZKJOJXWUJRAY-NBICUONBSA-N
MW921.05 g/mol
LogP8.75
Rot. Bonds7

About triazanium;4-[20-(4-aminophenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate

triazanium;4-[20-(4-aminophenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate (PubChem CID 137314525) has the molecular formula C44H40N8O9S3 and a molecular weight of 921.05 g/mol. Its IUPAC name is triazanium;4-[20-(4-aminophenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate.

Molecular Properties

Compound Nametriazanium;4-[20-(4-aminophenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate
PubChem CID137314525
Molecular FormulaC44H40N8O9S3
Molecular Weight921.05 g/mol
Exact Mass920.21
IUPAC Nametriazanium;4-[20-(4-aminophenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate
SMILESNc1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C44H31N5O9S3.3H3N/c45-29-9-1-25(2-10-29)41-33-17-19-35(46-33)42(26-3-11-30(12-4-26)59(50,51)52)37-21-23-39(48-37)44(28-7-15-32(16-8-28)61(56,57)58)40-24-22-38(49-40)43(36-20-18-34(41)47-36)27-5-13-31(14-6-27)60(53,54)55;;;/h1-24,46,49H,45H2,(H,50,51,52)(H,53,54,55)(H,56,57,58);3*1H3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;
InChIKeyBDZKJOJXWUJRAY-NBICUONBSA-N
XLogP8.75
TPSA364.48 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500921.05
LogP ≤ 58.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze triazanium;4-[20-(4-aminophenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[10,20-bis(4-aminophenyl)-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135488164
nickel;4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline
CID 174749730
copper;4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline
CID 170158211
4-[20-(4-methoxyphenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate
CID 136803851
4-[10-(4-aminophenyl)-15-(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 10395707
4-[4-[10,15,20-tris[4-(4-sulfophenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonic acid
CID 177413209
4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]aniline
CID 102436825
4-[10,15-diphenyl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135431079
trihydroxy-[4-[10,15,20-tris[4-(trihydroxy-lambda4-sulfanyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]-lambda4-sulfane
CID 5289351
4-[10,20-dihydroxy-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 136917778
4-[10,15-dipyridin-4-yl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135474866
4-[10,20-dipyridin-4-yl-15-(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 10259639

Frequently Asked Questions

What is the IUPAC name of triazanium;4-[20-(4-aminophenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate?
The IUPAC name of triazanium;4-[20-(4-aminophenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate (CID 137314525) is triazanium;4-[20-(4-aminophenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate.
What is the SMILES notation for triazanium;4-[20-(4-aminophenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate?
The canonical SMILES for triazanium;4-[20-(4-aminophenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate is Nc1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)[O-])cc4)c4nc(c(-c5ccc(S(=O)(=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[NH4+].[NH4+].[NH4+].
What is the InChIKey of triazanium;4-[20-(4-aminophenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate?
The InChIKey is BDZKJOJXWUJRAY-NBICUONBSA-N. The full InChI is InChI=1S/C44H31N5O9S3.3H3N/c45-29-9-1-25(2-10-29)41-33-17-19-35(46-33)42(26-3-11-30(12-4-26)59(50,51)52)37-21-23-39(48-37)44(28-7-15-32(16-8-28)61(56,57)58)40-24-22-38(49-40)43(36-20-18-34(41)47-36)27-5-13-31(14-6-27)60(53,54)55;;;/h1-24,46,49H,45H2,(H,50,51,52)(H,53,54,55)(H,56,57,58);3*1H3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;.
What are the key properties of triazanium;4-[20-(4-aminophenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate?
triazanium;4-[20-(4-aminophenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate has a molecular weight of 921.05 g/mol, XLogP of 8.75, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for triazanium;4-[20-(4-aminophenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate is sourced from PubChem (CID 137314525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).