N-[[3-phenanthren-9-yl-5-(2H-pyrrol-5-yl)phenyl]methyl]-1-phenyl-N'-(1-phenylethyl)methanediamine

C40H35N3 — CID 145295476

About N-[[3-phenanthren-9-yl-5-(2H-pyrrol-5-yl)phenyl]methyl]-1-phenyl-N'-(1-phenylethyl)methanediamine

N-[[3-phenanthren-9-yl-5-(2H-pyrrol-5-yl)phenyl]methyl]-1-phenyl-N'-(1-phenylethyl)methanediamine (PubChem CID 145295476) has the molecular formula C40H35N3 and a molecular weight of 557.74 g/mol. Its IUPAC name is N-[[3-phenanthren-9-yl-5-(2H-pyrrol-5-yl)phenyl]methyl]-1-phenyl-N'-(1-phenylethyl)methanediamine.

Molecular Properties

• Compound Name: N-[[3-phenanthren-9-yl-5-(2H-pyrrol-5-yl)phenyl]methyl]-1-phenyl-N'-(1-phenylethyl)methanediamine
• PubChem CID: 145295476
• Molecular Formula: C40H35N3
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.28
• IUPAC Name: N-[[3-phenanthren-9-yl-5-(2H-pyrrol-5-yl)phenyl]methyl]-1-phenyl-N'-(1-phenylethyl)methanediamine
• SMILES: CC(NC(NCc1cc(C2=NCC=C2)cc(-c2cc3ccccc3c3ccccc23)c1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C40H35N3/c1-28(30-13-4-2-5-14-30)43-40(31-15-6-3-7-16-31)42-27-29-23-33(25-34(24-29)39-21-12-22-41-39)38-26-32-17-8-9-18-35(32)36-19-10-11-20-37(36)38/h2-21,23-26,28,40,42-43H,22,27H2,1H3
• InChIKey: VIPKYWVQRZSJMU-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 36.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-phenanthren-9-yl-5-(2H-pyrrol-5-yl)phenyl]methyl]-1-phenyl-N'-(1-phenylethyl)methanediamine?

The IUPAC name of N-[[3-phenanthren-9-yl-5-(2H-pyrrol-5-yl)phenyl]methyl]-1-phenyl-N'-(1-phenylethyl)methanediamine (CID 145295476) is N-[[3-phenanthren-9-yl-5-(2H-pyrrol-5-yl)phenyl]methyl]-1-phenyl-N'-(1-phenylethyl)methanediamine.

What is the SMILES notation for N-[[3-phenanthren-9-yl-5-(2H-pyrrol-5-yl)phenyl]methyl]-1-phenyl-N'-(1-phenylethyl)methanediamine?

The canonical SMILES for N-[[3-phenanthren-9-yl-5-(2H-pyrrol-5-yl)phenyl]methyl]-1-phenyl-N'-(1-phenylethyl)methanediamine is CC(NC(NCc1cc(C2=NCC=C2)cc(-c2cc3ccccc3c3ccccc23)c1)c1ccccc1)c1ccccc1.

What is the InChIKey of N-[[3-phenanthren-9-yl-5-(2H-pyrrol-5-yl)phenyl]methyl]-1-phenyl-N'-(1-phenylethyl)methanediamine?

The InChIKey is VIPKYWVQRZSJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N3/c1-28(30-13-4-2-5-14-30)43-40(31-15-6-3-7-16-31)42-27-29-23-33(25-34(24-29)39-21-12-22-41-39)38-26-32-17-8-9-18-35(32)36-19-10-11-20-37(36)38/h2-21,23-26,28,40,42-43H,22,27H2,1H3.

What are the key properties of N-[[3-phenanthren-9-yl-5-(2H-pyrrol-5-yl)phenyl]methyl]-1-phenyl-N'-(1-phenylethyl)methanediamine?

N-[[3-phenanthren-9-yl-5-(2H-pyrrol-5-yl)phenyl]methyl]-1-phenyl-N'-(1-phenylethyl)methanediamine has a molecular weight of 557.74 g/mol, XLogP of 9.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-phenanthren-9-yl-5-(2H-pyrrol-5-yl)phenyl]methyl]-1-phenyl-N'-(1-phenylethyl)methanediamine is sourced from PubChem (CID 145295476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).