copper 4-[10,15,20-tris(4-aminophenyl)porphyrin-22,24-diid-5-yl]aniline

C44H32CuN8 — CID 154728535

About copper 4-[10,15,20-tris(4-aminophenyl)porphyrin-22,24-diid-5-yl]aniline

copper 4-[10,15,20-tris(4-aminophenyl)porphyrin-22,24-diid-5-yl]aniline (PubChem CID 154728535) has the molecular formula C44H32CuN8 and a molecular weight of 736.34 g/mol. Its IUPAC name is copper 4-[10,15,20-tris(4-aminophenyl)porphyrin-22,24-diid-5-yl]aniline.

Molecular Properties

• Compound Name: copper 4-[10,15,20-tris(4-aminophenyl)porphyrin-22,24-diid-5-yl]aniline
• PubChem CID: 154728535
• Molecular Formula: C44H32CuN8
• Molecular Weight: 736.34 g/mol
• Exact Mass: 735.20
• IUPAC Name: copper 4-[10,15,20-tris(4-aminophenyl)porphyrin-22,24-diid-5-yl]aniline
• SMILES: Nc1ccc(-c2c3nc(c(-c4ccc(N)cc4)c4ccc([n-]4)c(-c4ccc(N)cc4)c4nc(c(-c5ccc(N)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Cu+2]
• InChI: InChI=1S/C44H32N8.Cu/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27;/h1-24H,45-48H2;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
• InChIKey: KGRSBJAKIMRVEC-DAJBKUBHSA-N
• XLogP: 8.91
• TPSA: 158.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.34
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper 4-[10,15,20-tris(4-aminophenyl)porphyrin-22,24-diid-5-yl]aniline?

The IUPAC name of copper 4-[10,15,20-tris(4-aminophenyl)porphyrin-22,24-diid-5-yl]aniline (CID 154728535) is copper 4-[10,15,20-tris(4-aminophenyl)porphyrin-22,24-diid-5-yl]aniline.

What is the SMILES notation for copper 4-[10,15,20-tris(4-aminophenyl)porphyrin-22,24-diid-5-yl]aniline?

The canonical SMILES for copper 4-[10,15,20-tris(4-aminophenyl)porphyrin-22,24-diid-5-yl]aniline is Nc1ccc(-c2c3nc(c(-c4ccc(N)cc4)c4ccc([n-]4)c(-c4ccc(N)cc4)c4nc(c(-c5ccc(N)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Cu+2].

What is the InChIKey of copper 4-[10,15,20-tris(4-aminophenyl)porphyrin-22,24-diid-5-yl]aniline?

The InChIKey is KGRSBJAKIMRVEC-DAJBKUBHSA-N. The full InChI is InChI=1S/C44H32N8.Cu/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27;/h1-24H,45-48H2;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;.

What are the key properties of copper 4-[10,15,20-tris(4-aminophenyl)porphyrin-22,24-diid-5-yl]aniline?

copper 4-[10,15,20-tris(4-aminophenyl)porphyrin-22,24-diid-5-yl]aniline has a molecular weight of 736.34 g/mol, XLogP of 8.91, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for copper 4-[10,15,20-tris(4-aminophenyl)porphyrin-22,24-diid-5-yl]aniline is sourced from PubChem (CID 154728535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).