N'-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)prop-2-enyl]-1-phenylmethanediamine

C57H44N2O — CID 174310362

About N'-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)prop-2-enyl]-1-phenylmethanediamine

N'-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)prop-2-enyl]-1-phenylmethanediamine (PubChem CID 174310362) has the molecular formula C57H44N2O and a molecular weight of 772.99 g/mol. Its IUPAC name is N'-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)prop-2-enyl]-1-phenylmethanediamine.

Molecular Properties

• Compound Name: N'-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)prop-2-enyl]-1-phenylmethanediamine
• PubChem CID: 174310362
• Molecular Formula: C57H44N2O
• Molecular Weight: 772.99 g/mol
• Exact Mass: 772.35
• IUPAC Name: N'-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)prop-2-enyl]-1-phenylmethanediamine
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(-c3cccc(/C=C/C(NC(N)c4ccccc4)c4ccc(-c5cccc6oc7c8ccccc8ccc7c56)cc4)c3)cccc21
• InChI: InChI=1S/C57H44N2O/c1-57(2)49-23-11-21-45(53(49)48-34-41-17-6-7-18-42(41)35-50(48)57)43-19-10-13-36(33-43)25-32-51(59-56(58)40-15-4-3-5-16-40)39-28-26-38(27-29-39)44-22-12-24-52-54(44)47-31-30-37-14-8-9-20-46(37)55(47)60-52/h3-35,51,56,59H,58H2,1-2H3/b32-25+
• InChIKey: ZYISRBJOCIOTKN-WGPBWIAQSA-N
• XLogP: 14.53
• TPSA: 51.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.99
LogP ≤ 5	14.53
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'}

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)prop-2-enyl]-1-phenylmethanediamine?

The IUPAC name of N'-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)prop-2-enyl]-1-phenylmethanediamine (CID 174310362) is N'-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)prop-2-enyl]-1-phenylmethanediamine.

What is the SMILES notation for N'-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)prop-2-enyl]-1-phenylmethanediamine?

The canonical SMILES for N'-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)prop-2-enyl]-1-phenylmethanediamine is CC1(C)c2cc3ccccc3cc2-c2c(-c3cccc(/C=C/C(NC(N)c4ccccc4)c4ccc(-c5cccc6oc7c8ccccc8ccc7c56)cc4)c3)cccc21.

What is the InChIKey of N'-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)prop-2-enyl]-1-phenylmethanediamine?

The InChIKey is ZYISRBJOCIOTKN-WGPBWIAQSA-N. The full InChI is InChI=1S/C57H44N2O/c1-57(2)49-23-11-21-45(53(49)48-34-41-17-6-7-18-42(41)35-50(48)57)43-19-10-13-36(33-43)25-32-51(59-56(58)40-15-4-3-5-16-40)39-28-26-38(27-29-39)44-22-12-24-52-54(44)47-31-30-37-14-8-9-20-46(37)55(47)60-52/h3-35,51,56,59H,58H2,1-2H3/b32-25+.

What are the key properties of N'-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)prop-2-enyl]-1-phenylmethanediamine?

N'-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)prop-2-enyl]-1-phenylmethanediamine has a molecular weight of 772.99 g/mol, XLogP of 14.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)prop-2-enyl]-1-phenylmethanediamine is sourced from PubChem (CID 174310362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).