3-N-[3-(3-aminophenyl)phenyl]-5-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine

C36H28ClN3 — CID 166853433

About 3-N-[3-(3-aminophenyl)phenyl]-5-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine

3-N-[3-(3-aminophenyl)phenyl]-5-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine (PubChem CID 166853433) has the molecular formula C36H28ClN3 and a molecular weight of 538.09 g/mol. Its IUPAC name is 3-N-[3-(3-aminophenyl)phenyl]-5-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-[3-(3-aminophenyl)phenyl]-5-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
• PubChem CID: 166853433
• Molecular Formula: C36H28ClN3
• Molecular Weight: 538.09 g/mol
• Exact Mass: 537.20
• IUPAC Name: 3-N-[3-(3-aminophenyl)phenyl]-5-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
• SMILES: Nc1cccc(-c2cccc(N(c3ccccc3)c3cc(Cl)cc(N(c4ccccc4)c4ccccc4)c3)c2)c1
• InChI: InChI=1S/C36H28ClN3/c37-29-24-35(39(31-15-4-1-5-16-31)32-17-6-2-7-18-32)26-36(25-29)40(33-19-8-3-9-20-33)34-21-11-13-28(23-34)27-12-10-14-30(38)22-27/h1-26H,38H2
• InChIKey: SRFXJICVKZYAPH-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 32.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.09
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(3-aminophenyl)phenyl]-5-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?

The IUPAC name of 3-N-[3-(3-aminophenyl)phenyl]-5-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine (CID 166853433) is 3-N-[3-(3-aminophenyl)phenyl]-5-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine.

What is the SMILES notation for 3-N-[3-(3-aminophenyl)phenyl]-5-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?

The canonical SMILES for 3-N-[3-(3-aminophenyl)phenyl]-5-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine is Nc1cccc(-c2cccc(N(c3ccccc3)c3cc(Cl)cc(N(c4ccccc4)c4ccccc4)c3)c2)c1.

What is the InChIKey of 3-N-[3-(3-aminophenyl)phenyl]-5-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?

The InChIKey is SRFXJICVKZYAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28ClN3/c37-29-24-35(39(31-15-4-1-5-16-31)32-17-6-2-7-18-32)26-36(25-29)40(33-19-8-3-9-20-33)34-21-11-13-28(23-34)27-12-10-14-30(38)22-27/h1-26H,38H2.

What are the key properties of 3-N-[3-(3-aminophenyl)phenyl]-5-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine?

3-N-[3-(3-aminophenyl)phenyl]-5-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine has a molecular weight of 538.09 g/mol, XLogP of 10.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[3-(3-aminophenyl)phenyl]-5-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine is sourced from PubChem (CID 166853433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).