N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(4-pyrrol-1-ium-3-ylphenyl)prop-1-enyl]-1-phenylmethanediamine

C45H38N3+ — CID 174310098

About N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(4-pyrrol-1-ium-3-ylphenyl)prop-1-enyl]-1-phenylmethanediamine

N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(4-pyrrol-1-ium-3-ylphenyl)prop-1-enyl]-1-phenylmethanediamine (PubChem CID 174310098) has the molecular formula C45H38N3+ and a molecular weight of 620.82 g/mol. Its IUPAC name is N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(4-pyrrol-1-ium-3-ylphenyl)prop-1-enyl]-1-phenylmethanediamine.

Molecular Properties

• Compound Name: N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(4-pyrrol-1-ium-3-ylphenyl)prop-1-enyl]-1-phenylmethanediamine
• PubChem CID: 174310098
• Molecular Formula: C45H38N3+
• Molecular Weight: 620.82 g/mol
• Exact Mass: 620.31
• IUPAC Name: N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(4-pyrrol-1-ium-3-ylphenyl)prop-1-enyl]-1-phenylmethanediamine
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(-c3cccc(/C(=C/Cc4ccc(C5=CC=[N+]=C5)cc4)NC(N)c4ccccc4)c3)cccc21
• InChI: InChI=1S/C45H38N3/c1-45(2)40-17-9-16-38(43(40)39-27-33-12-6-7-13-34(33)28-41(39)45)35-14-8-15-36(26-35)42(48-44(46)32-10-4-3-5-11-32)23-20-30-18-21-31(22-19-30)37-24-25-47-29-37/h3-19,21-29,44,48H,20,46H2,1-2H3/q+1/b42-23-
• InChIKey: VPSLYFFGMHHTQC-PMHDSTOGSA-N
• XLogP: 9.25
• TPSA: 52.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.82
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(4-pyrrol-1-ium-3-ylphenyl)prop-1-enyl]-1-phenylmethanediamine?

The IUPAC name of N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(4-pyrrol-1-ium-3-ylphenyl)prop-1-enyl]-1-phenylmethanediamine (CID 174310098) is N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(4-pyrrol-1-ium-3-ylphenyl)prop-1-enyl]-1-phenylmethanediamine.

What is the SMILES notation for N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(4-pyrrol-1-ium-3-ylphenyl)prop-1-enyl]-1-phenylmethanediamine?

The canonical SMILES for N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(4-pyrrol-1-ium-3-ylphenyl)prop-1-enyl]-1-phenylmethanediamine is CC1(C)c2cc3ccccc3cc2-c2c(-c3cccc(/C(=C/Cc4ccc(C5=CC=[N+]=C5)cc4)NC(N)c4ccccc4)c3)cccc21.

What is the InChIKey of N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(4-pyrrol-1-ium-3-ylphenyl)prop-1-enyl]-1-phenylmethanediamine?

The InChIKey is VPSLYFFGMHHTQC-PMHDSTOGSA-N. The full InChI is InChI=1S/C45H38N3/c1-45(2)40-17-9-16-38(43(40)39-27-33-12-6-7-13-34(33)28-41(39)45)35-14-8-15-36(26-35)42(48-44(46)32-10-4-3-5-11-32)23-20-30-18-21-31(22-19-30)37-24-25-47-29-37/h3-19,21-29,44,48H,20,46H2,1-2H3/q+1/b42-23-.

What are the key properties of N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(4-pyrrol-1-ium-3-ylphenyl)prop-1-enyl]-1-phenylmethanediamine?

N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(4-pyrrol-1-ium-3-ylphenyl)prop-1-enyl]-1-phenylmethanediamine has a molecular weight of 620.82 g/mol, XLogP of 9.25, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(4-pyrrol-1-ium-3-ylphenyl)prop-1-enyl]-1-phenylmethanediamine is sourced from PubChem (CID 174310098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).