4-[15-[1-[6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid

C60H52N7O9S3+3 — CID 177398469

IUPAC4-[15-[1-[6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
SMILESC[n+]1ccc(-c2cc[n+](CCCCCC[n+]3ccc(-c4c5nc(c(-c6ccc(S(=O)(=O)O)cc6)c6ccc([nH]6)c(-c6ccc(S(=O)(=O)O)cc6)c6nc(c(-c7ccc(S(=O)(=O)O)cc7)c7ccc4[nH]7)C=C6)C=C5)cc3)cc2)cc1
InChIInChI=1S/C60H49N7O9S3/c1-65-34-26-40(27-35-65)41-28-36-66(37-29-41)32-4-2-3-5-33-67-38-30-45(31-39-67)60-55-24-22-53(63-55)58(43-8-14-47(15-9-43)78(71,72)73)51-20-18-49(61-51)57(42-6-12-46(13-7-42)77(68,69)70)50-19-21-52(62-50)59(54-23-25-56(60)64-54)44-10-16-48(17-11-44)79(74,75)76/h6-31,34-39H,2-5,32-33H2,1H3,(H2-,68,69,70,71,72,73,74,75,76)/p+3/b57-49-,57-50-,58-51-,58-53-,59-52-,59-54-,60-55-,60-56-
InChIKeyJMYJVOZRKPCFQH-NWQHMXIBSA-Q
MW1111.32 g/mol
LogP10.39
Rot. Bonds15

About 4-[15-[1-[6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid

4-[15-[1-[6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid (PubChem CID 177398469) has the molecular formula C60H52N7O9S3+3 and a molecular weight of 1111.32 g/mol. Its IUPAC name is 4-[15-[1-[6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[15-[1-[6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
PubChem CID177398469
Molecular FormulaC60H52N7O9S3+3
Molecular Weight1111.32 g/mol
Exact Mass1110.30
IUPAC Name4-[15-[1-[6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
SMILESC[n+]1ccc(-c2cc[n+](CCCCCC[n+]3ccc(-c4c5nc(c(-c6ccc(S(=O)(=O)O)cc6)c6ccc([nH]6)c(-c6ccc(S(=O)(=O)O)cc6)c6nc(c(-c7ccc(S(=O)(=O)O)cc7)c7ccc4[nH]7)C=C6)C=C5)cc3)cc2)cc1
InChIInChI=1S/C60H49N7O9S3/c1-65-34-26-40(27-35-65)41-28-36-66(37-29-41)32-4-2-3-5-33-67-38-30-45(31-39-67)60-55-24-22-53(63-55)58(43-8-14-47(15-9-43)78(71,72)73)51-20-18-49(61-51)57(42-6-12-46(13-7-42)77(68,69)70)50-19-21-52(62-50)59(54-23-25-56(60)64-54)44-10-16-48(17-11-44)79(74,75)76/h6-31,34-39H,2-5,32-33H2,1H3,(H2-,68,69,70,71,72,73,74,75,76)/p+3/b57-49-,57-50-,58-51-,58-53-,59-52-,59-54-,60-55-,60-56-
InChIKeyJMYJVOZRKPCFQH-NWQHMXIBSA-Q
XLogP10.39
TPSA232.11 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001111.32
LogP ≤ 510.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[15-[1-[6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid with MolForge

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Related Compounds

tetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 155907175
4-[4-[10,15,20-tris[4-(4-sulfophenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonic acid
CID 177413209
5,10,20-tris(1-methylpyridin-1-ium-4-yl)-15-(1-tetradecylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
CID 136722392
4-[10,15-diphenyl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135431079
5-[4-[10,15,20-tris[1-(4-carboxybutyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]pentanoic acid
CID 10606457
nickel(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 135430479
4-[10,20-bis(4-aminophenyl)-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135488164
5,10,15,20-tetrakis(1-octylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
CID 10191876
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
5,10,15-tris(4-methylphenyl)-20-(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 135453156
chromium(3+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
CID 11239564

Frequently Asked Questions

What is the IUPAC name of 4-[15-[1-[6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
The IUPAC name of 4-[15-[1-[6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid (CID 177398469) is 4-[15-[1-[6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[15-[1-[6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
The canonical SMILES for 4-[15-[1-[6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid is C[n+]1ccc(-c2cc[n+](CCCCCC[n+]3ccc(-c4c5nc(c(-c6ccc(S(=O)(=O)O)cc6)c6ccc([nH]6)c(-c6ccc(S(=O)(=O)O)cc6)c6nc(c(-c7ccc(S(=O)(=O)O)cc7)c7ccc4[nH]7)C=C6)C=C5)cc3)cc2)cc1.
What is the InChIKey of 4-[15-[1-[6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
The InChIKey is JMYJVOZRKPCFQH-NWQHMXIBSA-Q. The full InChI is InChI=1S/C60H49N7O9S3/c1-65-34-26-40(27-35-65)41-28-36-66(37-29-41)32-4-2-3-5-33-67-38-30-45(31-39-67)60-55-24-22-53(63-55)58(43-8-14-47(15-9-43)78(71,72)73)51-20-18-49(61-51)57(42-6-12-46(13-7-42)77(68,69)70)50-19-21-52(62-50)59(54-23-25-56(60)64-54)44-10-16-48(17-11-44)79(74,75)76/h6-31,34-39H,2-5,32-33H2,1H3,(H2-,68,69,70,71,72,73,74,75,76)/p+3/b57-49-,57-50-,58-51-,58-53-,59-52-,59-54-,60-55-,60-56-.
What are the key properties of 4-[15-[1-[6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
4-[15-[1-[6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid has a molecular weight of 1111.32 g/mol, XLogP of 10.39, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-[1-[6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid is sourced from PubChem (CID 177398469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).