5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin

C46H32N6O6 — CID 135496782

About 5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin

5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin (PubChem CID 135496782) has the molecular formula C46H32N6O6 and a molecular weight of 764.80 g/mol. Its IUPAC name is 5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin
• PubChem CID: 135496782
• Molecular Formula: C46H32N6O6
• Molecular Weight: 764.80 g/mol
• Exact Mass: 764.24
• IUPAC Name: 5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin
• SMILES: COc1ccc(-c2c3nc(c(-c4ccc([N+](=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc([N+](=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C46H32N6O6/c1-57-33-15-7-29(8-16-33)45-39-23-19-35(47-39)43(27-3-11-31(12-4-27)51(53)54)37-21-25-41(49-37)46(30-9-17-34(58-2)18-10-30)42-26-22-38(50-42)44(36-20-24-40(45)48-36)28-5-13-32(14-6-28)52(55)56/h3-26,47,50H,1-2H3/b43-35-,43-37-,44-36-,44-38-,45-39-,45-40-,46-41-,46-42-
• InChIKey: PACKSCWCXDIYOK-IWLVSUONSA-N
• XLogP: 11.16
• TPSA: 162.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.80
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin?

The IUPAC name of 5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin (CID 135496782) is 5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin.

What is the SMILES notation for 5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin?

The canonical SMILES for 5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin is COc1ccc(-c2c3nc(c(-c4ccc([N+](=O)[O-])cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc([N+](=O)[O-])cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin?

The InChIKey is PACKSCWCXDIYOK-IWLVSUONSA-N. The full InChI is InChI=1S/C46H32N6O6/c1-57-33-15-7-29(8-16-33)45-39-23-19-35(47-39)43(27-3-11-31(12-4-27)51(53)54)37-21-25-41(49-37)46(30-9-17-34(58-2)18-10-30)42-26-22-38(50-42)44(36-20-24-40(45)48-36)28-5-13-32(14-6-28)52(55)56/h3-26,47,50H,1-2H3/b43-35-,43-37-,44-36-,44-38-,45-39-,45-40-,46-41-,46-42-.

What are the key properties of 5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin?

5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin has a molecular weight of 764.80 g/mol, XLogP of 11.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135496782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).