3-[15-(3-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid dichloride

C46H34Cl2N6O4 — CID 135471665

IUPAC3-[15-(3-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid dichloride
SMILESC[n+]1ccc(-c2c3nc(c(-c4cccc(C(=O)O)c4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cccc(C(=O)O)c5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-]
InChIInChI=1S/C46H32N6O4.2ClH/c1-51-21-17-27(18-22-51)41-33-9-13-37(47-33)43(29-5-3-7-31(25-29)45(53)54)39-15-11-35(49-39)42(28-19-23-52(2)24-20-28)36-12-16-40(50-36)44(38-14-10-34(41)48-38)30-6-4-8-32(26-30)46(55)56;;/h3-26H,1-2H3,(H2-,47,48,49,50,53,54,55,56);2*1H/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-;;
InChIKeyCHXDIQWANTZCOT-PEZVUUMASA-N
MW805.72 g/mol
LogP2.38
Rot. Bonds6

About 3-[15-(3-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid dichloride

3-[15-(3-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid dichloride (PubChem CID 135471665) has the molecular formula C46H34Cl2N6O4 and a molecular weight of 805.72 g/mol. Its IUPAC name is 3-[15-(3-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid dichloride.

Molecular Properties

Compound Name3-[15-(3-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid dichloride
PubChem CID135471665
Molecular FormulaC46H34Cl2N6O4
Molecular Weight805.72 g/mol
Exact Mass804.20
IUPAC Name3-[15-(3-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid dichloride
SMILESC[n+]1ccc(-c2c3nc(c(-c4cccc(C(=O)O)c4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cccc(C(=O)O)c5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-]
InChIInChI=1S/C46H32N6O4.2ClH/c1-51-21-17-27(18-22-51)41-33-9-13-37(47-33)43(29-5-3-7-31(25-29)45(53)54)39-15-11-35(49-39)42(28-19-23-52(2)24-20-28)36-12-16-40(50-36)44(38-14-10-34(41)48-38)30-6-4-8-32(26-30)46(55)56;;/h3-26H,1-2H3,(H2-,47,48,49,50,53,54,55,56);2*1H/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-;;
InChIKeyCHXDIQWANTZCOT-PEZVUUMASA-N
XLogP2.38
TPSA139.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500805.72
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[15-(3-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid dichloride?
The IUPAC name of 3-[15-(3-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid dichloride (CID 135471665) is 3-[15-(3-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid dichloride.
What is the SMILES notation for 3-[15-(3-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid dichloride?
The canonical SMILES for 3-[15-(3-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid dichloride is C[n+]1ccc(-c2c3nc(c(-c4cccc(C(=O)O)c4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cccc(C(=O)O)c5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Cl-].[Cl-].
What is the InChIKey of 3-[15-(3-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid dichloride?
The InChIKey is CHXDIQWANTZCOT-PEZVUUMASA-N. The full InChI is InChI=1S/C46H32N6O4.2ClH/c1-51-21-17-27(18-22-51)41-33-9-13-37(47-33)43(29-5-3-7-31(25-29)45(53)54)39-15-11-35(49-39)42(28-19-23-52(2)24-20-28)36-12-16-40(50-36)44(38-14-10-34(41)48-38)30-6-4-8-32(26-30)46(55)56;;/h3-26H,1-2H3,(H2-,47,48,49,50,53,54,55,56);2*1H/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-;;.
What are the key properties of 3-[15-(3-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid dichloride?
3-[15-(3-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid dichloride has a molecular weight of 805.72 g/mol, XLogP of 2.38, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[15-(3-carboxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoic acid dichloride is sourced from PubChem (CID 135471665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).