N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide

C56H45N5O3 — CID 154926682

About N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide (PubChem CID 154926682) has the molecular formula C56H45N5O3 and a molecular weight of 836.01 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide
• PubChem CID: 154926682
• Molecular Formula: C56H45N5O3
• Molecular Weight: 836.01 g/mol
• Exact Mass: 835.35
• IUPAC Name: N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide
• SMILES: Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)NCCc5ccc(O)c(O)c5)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C56H45N5O3/c1-33-4-11-37(12-5-33)52-42-21-23-44(58-42)53(38-13-6-34(2)7-14-38)46-25-27-48(60-46)55(40-17-19-41(20-18-40)56(64)57-31-30-36-10-29-50(62)51(63)32-36)49-28-26-47(61-49)54(45-24-22-43(52)59-45)39-15-8-35(3)9-16-39/h4-29,32,58,61-63H,30-31H2,1-3H3,(H,57,64)/b52-42-,52-43-,53-44-,53-46-,54-45-,54-47-,55-48-,55-49-
• InChIKey: DATMGCIIYXEMIV-KYASGFDNSA-N
• XLogP: 12.63
• TPSA: 126.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.01
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide?

The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide (CID 154926682) is N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide.

What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide?

The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide is Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)NCCc5ccc(O)c(O)c5)cc4)c4nc(c(-c5ccc(C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide?

The InChIKey is DATMGCIIYXEMIV-KYASGFDNSA-N. The full InChI is InChI=1S/C56H45N5O3/c1-33-4-11-37(12-5-33)52-42-21-23-44(58-42)53(38-13-6-34(2)7-14-38)46-25-27-48(60-46)55(40-17-19-41(20-18-40)56(64)57-31-30-36-10-29-50(62)51(63)32-36)49-28-26-47(61-49)54(45-24-22-43(52)59-45)39-15-8-35(3)9-16-39/h4-29,32,58,61-63H,30-31H2,1-3H3,(H,57,64)/b52-42-,52-43-,53-44-,53-46-,54-45-,54-47-,55-48-,55-49-.

What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide?

N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide has a molecular weight of 836.01 g/mol, XLogP of 12.63, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzamide is sourced from PubChem (CID 154926682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).