5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin

C38H32N7+3 — CID 135541856

IUPAC5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C38H31N7/c1-43-18-12-25(13-19-43)36-30-6-4-28(39-30)24-29-5-7-31(40-29)37(26-14-20-44(2)21-15-26)33-9-11-35(42-33)38(34-10-8-32(36)41-34)27-16-22-45(3)23-17-27/h4-24H,1-3H3,(H,39,40,41,42)/q+2/p+1/b28-24-,29-24-,36-30-,36-32-,37-31-,37-33-,38-34-,38-35-
InChIKeyTZBVJCVEWKEMOS-WIYWIPGRSA-O
MW586.72 g/mol
LogP6.13
Rot. Bonds3

About 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin

5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin (PubChem CID 135541856) has the molecular formula C38H32N7+3 and a molecular weight of 586.72 g/mol. Its IUPAC name is 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
PubChem CID135541856
Molecular FormulaC38H32N7+3
Molecular Weight586.72 g/mol
Exact Mass586.27
IUPAC Name5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
SMILESC[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C38H31N7/c1-43-18-12-25(13-19-43)36-30-6-4-28(39-30)24-29-5-7-31(40-29)37(26-14-20-44(2)21-15-26)33-9-11-35(42-33)38(34-10-8-32(36)41-34)27-16-22-45(3)23-17-27/h4-24H,1-3H3,(H,39,40,41,42)/q+2/p+1/b28-24-,29-24-,36-30-,36-32-,37-31-,37-33-,38-34-,38-35-
InChIKeyTZBVJCVEWKEMOS-WIYWIPGRSA-O
XLogP6.13
TPSA69.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.72
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin (CID 135541856) is 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin is C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?
The InChIKey is TZBVJCVEWKEMOS-WIYWIPGRSA-O. The full InChI is InChI=1S/C38H31N7/c1-43-18-12-25(13-19-43)36-30-6-4-28(39-30)24-29-5-7-31(40-29)37(26-14-20-44(2)21-15-26)33-9-11-35(42-33)38(34-10-8-32(36)41-34)27-16-22-45(3)23-17-27/h4-24H,1-3H3,(H,39,40,41,42)/q+2/p+1/b28-24-,29-24-,36-30-,36-32-,37-31-,37-33-,38-34-,38-35-.
What are the key properties of 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?
5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin has a molecular weight of 586.72 g/mol, XLogP of 6.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135541856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).