4-[10,20-bis(4-butoxy-3,5-dimethoxyphenyl)-15-(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile

C58H52N6O6 — CID 137247156

About 4-[10,20-bis(4-butoxy-3,5-dimethoxyphenyl)-15-(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile

4-[10,20-bis(4-butoxy-3,5-dimethoxyphenyl)-15-(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile (PubChem CID 137247156) has the molecular formula C58H52N6O6 and a molecular weight of 929.09 g/mol. Its IUPAC name is 4-[10,20-bis(4-butoxy-3,5-dimethoxyphenyl)-15-(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[10,20-bis(4-butoxy-3,5-dimethoxyphenyl)-15-(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile
• PubChem CID: 137247156
• Molecular Formula: C58H52N6O6
• Molecular Weight: 929.09 g/mol
• Exact Mass: 928.39
• IUPAC Name: 4-[10,20-bis(4-butoxy-3,5-dimethoxyphenyl)-15-(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile
• SMILES: CCCCOc1c(OC)cc(-c2c3nc(c(-c4ccc(C#N)cc4)c4ccc([nH]4)c(-c4cc(OC)c(OCCCC)c(OC)c4)c4nc(c(-c5ccc(C#N)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1OC
• InChI: InChI=1S/C58H52N6O6/c1-7-9-27-69-57-49(65-3)29-39(30-50(57)66-4)55-45-23-19-41(61-45)53(37-15-11-35(33-59)12-16-37)43-21-25-47(63-43)56(40-31-51(67-5)58(52(32-40)68-6)70-28-10-8-2)48-26-22-44(64-48)54(42-20-24-46(55)62-42)38-17-13-36(34-60)14-18-38/h11-26,29-32,61,64H,7-10,27-28H2,1-6H3/b53-41-,53-43-,54-42-,54-44-,55-45-,55-46-,56-47-,56-48-
• InChIKey: YMALCWXHBGMHPT-JXQKWFQVSA-N
• XLogP: 13.46
• TPSA: 160.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.09
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[10,20-bis(4-butoxy-3,5-dimethoxyphenyl)-15-(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile?

The IUPAC name of 4-[10,20-bis(4-butoxy-3,5-dimethoxyphenyl)-15-(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile (CID 137247156) is 4-[10,20-bis(4-butoxy-3,5-dimethoxyphenyl)-15-(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile.

What is the SMILES notation for 4-[10,20-bis(4-butoxy-3,5-dimethoxyphenyl)-15-(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile?

The canonical SMILES for 4-[10,20-bis(4-butoxy-3,5-dimethoxyphenyl)-15-(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile is CCCCOc1c(OC)cc(-c2c3nc(c(-c4ccc(C#N)cc4)c4ccc([nH]4)c(-c4cc(OC)c(OCCCC)c(OC)c4)c4nc(c(-c5ccc(C#N)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1OC.

What is the InChIKey of 4-[10,20-bis(4-butoxy-3,5-dimethoxyphenyl)-15-(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile?

The InChIKey is YMALCWXHBGMHPT-JXQKWFQVSA-N. The full InChI is InChI=1S/C58H52N6O6/c1-7-9-27-69-57-49(65-3)29-39(30-50(57)66-4)55-45-23-19-41(61-45)53(37-15-11-35(33-59)12-16-37)43-21-25-47(63-43)56(40-31-51(67-5)58(52(32-40)68-6)70-28-10-8-2)48-26-22-44(64-48)54(42-20-24-46(55)62-42)38-17-13-36(34-60)14-18-38/h11-26,29-32,61,64H,7-10,27-28H2,1-6H3/b53-41-,53-43-,54-42-,54-44-,55-45-,55-46-,56-47-,56-48-.

What are the key properties of 4-[10,20-bis(4-butoxy-3,5-dimethoxyphenyl)-15-(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile?

4-[10,20-bis(4-butoxy-3,5-dimethoxyphenyl)-15-(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile has a molecular weight of 929.09 g/mol, XLogP of 13.46, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10,20-bis(4-butoxy-3,5-dimethoxyphenyl)-15-(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile is sourced from PubChem (CID 137247156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).