5-(4-hydroxy-3-methyl-1-oxo-4H-naphthalen-2-yl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]pentanamide

C60H47N5O3 — CID 136773301

About 5-(4-hydroxy-3-methyl-1-oxo-4H-naphthalen-2-yl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]pentanamide

5-(4-hydroxy-3-methyl-1-oxo-4H-naphthalen-2-yl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]pentanamide (PubChem CID 136773301) has the molecular formula C60H47N5O3 and a molecular weight of 886.07 g/mol. Its IUPAC name is 5-(4-hydroxy-3-methyl-1-oxo-4H-naphthalen-2-yl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]pentanamide.

Molecular Properties

• Compound Name: 5-(4-hydroxy-3-methyl-1-oxo-4H-naphthalen-2-yl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]pentanamide
• PubChem CID: 136773301
• Molecular Formula: C60H47N5O3
• Molecular Weight: 886.07 g/mol
• Exact Mass: 885.37
• IUPAC Name: 5-(4-hydroxy-3-methyl-1-oxo-4H-naphthalen-2-yl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]pentanamide
• SMILES: CC1=C(CCCCC(=O)Nc2ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)C(=O)c2ccccc2C1O
• InChI: InChI=1S/C60H47N5O3/c1-37-43(60(68)45-23-12-11-22-44(45)59(37)67)21-13-14-24-54(66)61-42-27-25-41(26-28-42)58-52-35-33-50(64-52)56(39-17-7-3-8-18-39)48-31-29-46(62-48)55(38-15-5-2-6-16-38)47-30-32-49(63-47)57(40-19-9-4-10-20-40)51-34-36-53(58)65-51/h2-12,15-20,22-23,25-36,59,62,65,67H,13-14,21,24H2,1H3,(H,61,66)/b55-46-,55-47-,56-48-,56-50-,57-49-,57-51-,58-52-,58-53-
• InChIKey: DVBLNZCRIODANB-HQPWRKQGSA-N
• XLogP: 14.07
• TPSA: 123.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.07
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-3-methyl-1-oxo-4H-naphthalen-2-yl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]pentanamide?

The IUPAC name of 5-(4-hydroxy-3-methyl-1-oxo-4H-naphthalen-2-yl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]pentanamide (CID 136773301) is 5-(4-hydroxy-3-methyl-1-oxo-4H-naphthalen-2-yl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]pentanamide.

What is the SMILES notation for 5-(4-hydroxy-3-methyl-1-oxo-4H-naphthalen-2-yl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]pentanamide?

The canonical SMILES for 5-(4-hydroxy-3-methyl-1-oxo-4H-naphthalen-2-yl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]pentanamide is CC1=C(CCCCC(=O)Nc2ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)C(=O)c2ccccc2C1O.

What is the InChIKey of 5-(4-hydroxy-3-methyl-1-oxo-4H-naphthalen-2-yl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]pentanamide?

The InChIKey is DVBLNZCRIODANB-HQPWRKQGSA-N. The full InChI is InChI=1S/C60H47N5O3/c1-37-43(60(68)45-23-12-11-22-44(45)59(37)67)21-13-14-24-54(66)61-42-27-25-41(26-28-42)58-52-35-33-50(64-52)56(39-17-7-3-8-18-39)48-31-29-46(62-48)55(38-15-5-2-6-16-38)47-30-32-49(63-47)57(40-19-9-4-10-20-40)51-34-36-53(58)65-51/h2-12,15-20,22-23,25-36,59,62,65,67H,13-14,21,24H2,1H3,(H,61,66)/b55-46-,55-47-,56-48-,56-50-,57-49-,57-51-,58-52-,58-53-.

What are the key properties of 5-(4-hydroxy-3-methyl-1-oxo-4H-naphthalen-2-yl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]pentanamide?

5-(4-hydroxy-3-methyl-1-oxo-4H-naphthalen-2-yl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]pentanamide has a molecular weight of 886.07 g/mol, XLogP of 14.07, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-hydroxy-3-methyl-1-oxo-4H-naphthalen-2-yl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]pentanamide is sourced from PubChem (CID 136773301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).