15-[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin

C40H28N5+ — CID 101333369

About 15-[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin

15-[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin (PubChem CID 101333369) has the molecular formula C40H28N5+ and a molecular weight of 578.70 g/mol. Its IUPAC name is 15-[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin.

Molecular Properties

• Compound Name: 15-[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin
• PubChem CID: 101333369
• Molecular Formula: C40H28N5+
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.23
• IUPAC Name: 15-[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin
• SMILES: C[n+]1ccccc1C#Cc1c2nc(c(-c3ccccc3)c3ccc(cc4ccc([nH]4)c(-c4ccccc4)c4nc1C=C4)[nH]3)C=C2
• InChI: InChI=1S/C40H27N5/c1-45-25-9-8-14-31(45)17-18-32-33-21-23-37(43-33)39(27-10-4-2-5-11-27)35-19-15-29(41-35)26-30-16-20-36(42-30)40(28-12-6-3-7-13-28)38-24-22-34(32)44-38/h2-16,19-26H,1H3,(H,41,42,43,44)/p+1
• InChIKey: WLPWDMGLCGGCPA-UHFFFAOYSA-O
• XLogP: 8.21
• TPSA: 61.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.70
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin?

The IUPAC name of 15-[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin (CID 101333369) is 15-[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin.

What is the SMILES notation for 15-[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin?

The canonical SMILES for 15-[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin is C[n+]1ccccc1C#Cc1c2nc(c(-c3ccccc3)c3ccc(cc4ccc([nH]4)c(-c4ccccc4)c4nc1C=C4)[nH]3)C=C2.

What is the InChIKey of 15-[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin?

The InChIKey is WLPWDMGLCGGCPA-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H27N5/c1-45-25-9-8-14-31(45)17-18-32-33-21-23-37(43-33)39(27-10-4-2-5-11-27)35-19-15-29(41-35)26-30-16-20-36(42-30)40(28-12-6-3-7-13-28)38-24-22-34(32)44-38/h2-16,19-26H,1H3,(H,41,42,43,44)/p+1.

What are the key properties of 15-[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin?

15-[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin has a molecular weight of 578.70 g/mol, XLogP of 8.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[2-(1-methylpyridin-1-ium-2-yl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin is sourced from PubChem (CID 101333369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).