4-chloro-N-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]butanamide

C48H36ClN5O — CID 10887120

About 4-chloro-N-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]butanamide

4-chloro-N-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]butanamide (PubChem CID 10887120) has the molecular formula C48H36ClN5O and a molecular weight of 734.30 g/mol. Its IUPAC name is 4-chloro-N-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]butanamide.

Molecular Properties

• Compound Name: 4-chloro-N-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]butanamide
• PubChem CID: 10887120
• Molecular Formula: C48H36ClN5O
• Molecular Weight: 734.30 g/mol
• Exact Mass: 733.26
• IUPAC Name: 4-chloro-N-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]butanamide
• SMILES: O=C(CCCCl)Nc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc2C=C4)C=C3)cc1
• InChI: InChI=1S/C48H36ClN5O/c49-30-10-17-44(55)50-35-20-18-34(19-21-35)48-42-28-26-40(53-42)46(32-13-6-2-7-14-32)38-24-22-36(51-38)45(31-11-4-1-5-12-31)37-23-25-39(52-37)47(33-15-8-3-9-16-33)41-27-29-43(48)54-41/h1-9,11-16,18-29,51-52H,10,17,30H2,(H,50,55)/b45-36-,45-37-,46-38-,46-40-,47-39-,47-41-,48-42-,48-43-
• InChIKey: RNUJZONUTFXUIX-BRNXAVTDSA-N
• XLogP: 12.28
• TPSA: 86.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.30
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]butanamide?

The IUPAC name of 4-chloro-N-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]butanamide (CID 10887120) is 4-chloro-N-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]butanamide.

What is the SMILES notation for 4-chloro-N-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]butanamide?

The canonical SMILES for 4-chloro-N-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]butanamide is O=C(CCCCl)Nc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc2C=C4)C=C3)cc1.

What is the InChIKey of 4-chloro-N-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]butanamide?

The InChIKey is RNUJZONUTFXUIX-BRNXAVTDSA-N. The full InChI is InChI=1S/C48H36ClN5O/c49-30-10-17-44(55)50-35-20-18-34(19-21-35)48-42-28-26-40(53-42)46(32-13-6-2-7-14-32)38-24-22-36(51-38)45(31-11-4-1-5-12-31)37-23-25-39(52-37)47(33-15-8-3-9-16-33)41-27-29-43(48)54-41/h1-9,11-16,18-29,51-52H,10,17,30H2,(H,50,55)/b45-36-,45-37-,46-38-,46-40-,47-39-,47-41-,48-42-,48-43-.

What are the key properties of 4-chloro-N-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]butanamide?

4-chloro-N-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]butanamide has a molecular weight of 734.30 g/mol, XLogP of 12.28, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]butanamide is sourced from PubChem (CID 10887120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).