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

C45H29N4O10S3-3 — CID 136803851

IUPAC4-[20-(4-methoxyphenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate
SMILESCOc1ccc(-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
InChIInChI=1S/C45H32N4O10S3/c1-59-30-10-2-26(3-11-30)42-34-18-20-36(46-34)43(27-4-12-31(13-5-27)60(50,51)52)38-22-24-40(48-38)45(29-8-16-33(17-9-29)62(56,57)58)41-25-23-39(49-41)44(37-21-19-35(42)47-37)28-6-14-32(15-7-28)61(53,54)55/h2-25,46,49H,1H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)/p-3/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-
InChIKeyIYMVEFPYYBXVSK-HIXPDHBDSA-K
MW881.95 g/mol
LogP8.04
Rot. Bonds8

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

4-[20-(4-methoxyphenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate (PubChem CID 136803851) has the molecular formula C45H29N4O10S3-3 and a molecular weight of 881.95 g/mol. Its IUPAC name is 4-[20-(4-methoxyphenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate.

Molecular Properties

Compound Name4-[20-(4-methoxyphenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate
PubChem CID136803851
Molecular FormulaC45H29N4O10S3-3
Molecular Weight881.95 g/mol
Exact Mass881.11
IUPAC Name4-[20-(4-methoxyphenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate
SMILESCOc1ccc(-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
InChIInChI=1S/C45H32N4O10S3/c1-59-30-10-2-26(3-11-30)42-34-18-20-36(46-34)43(27-4-12-31(13-5-27)60(50,51)52)38-22-24-40(48-38)45(29-8-16-33(17-9-29)62(56,57)58)41-25-23-39(49-41)44(37-21-19-35(42)47-37)28-6-14-32(15-7-28)61(53,54)55/h2-25,46,49H,1H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)/p-3/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-
InChIKeyIYMVEFPYYBXVSK-HIXPDHBDSA-K
XLogP8.04
TPSA238.19 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.95
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[20-(4-methoxyphenyl)-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

5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135778239
triazanium;4-[20-(4-aminophenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate
CID 137314525
iron;4-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 175729519
5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin
CID 135496782
5-(4-methoxyphenyl)-10,15,20-trimethyl-21,22-dihydroporphyrin
CID 102450798
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-methoxyphenyl)-21,23-dihydroporphyrin
CID 136729112
15-(4-methoxyphenyl)-10,20-bis(4-methylphenyl)-5-phenyl-21,22-dihydroporphyrin
CID 57355028
10,15,20-tris(4-methoxyphenyl)-5-(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin
CID 11585878
4-[4-[10,15,20-tris[4-(4-sulfophenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonic acid
CID 177413209
5-(4-isothiocyanatophenyl)-10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin
CID 136748465
5-methoxy-2-[10,15,20-tris(4-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 136703562
5,10,15,20-tetrakis(4-methoxyphenyl)-7-nitro-21,23-dihydroporphyrin
CID 135524200

Frequently Asked Questions

What is the IUPAC name of 4-[20-(4-methoxyphenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate?
The IUPAC name of 4-[20-(4-methoxyphenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate (CID 136803851) is 4-[20-(4-methoxyphenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate.
What is the SMILES notation for 4-[20-(4-methoxyphenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate?
The canonical SMILES for 4-[20-(4-methoxyphenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate is COc1ccc(-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.
What is the InChIKey of 4-[20-(4-methoxyphenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate?
The InChIKey is IYMVEFPYYBXVSK-HIXPDHBDSA-K. The full InChI is InChI=1S/C45H32N4O10S3/c1-59-30-10-2-26(3-11-30)42-34-18-20-36(46-34)43(27-4-12-31(13-5-27)60(50,51)52)38-22-24-40(48-38)45(29-8-16-33(17-9-29)62(56,57)58)41-25-23-39(49-41)44(37-21-19-35(42)47-37)28-6-14-32(15-7-28)61(53,54)55/h2-25,46,49H,1H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)/p-3/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-.
What are the key properties of 4-[20-(4-methoxyphenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate?
4-[20-(4-methoxyphenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate has a molecular weight of 881.95 g/mol, XLogP of 8.04, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[20-(4-methoxyphenyl)-10,15-bis(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate is sourced from PubChem (CID 136803851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).