N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphtho[2,1-b][1]benzofuran-10-ylphenyl)prop-1-enyl]-1-phenylmethanediamine

C57H44N2O — CID 174309497

About N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphtho[2,1-b][1]benzofuran-10-ylphenyl)prop-1-enyl]-1-phenylmethanediamine

N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphtho[2,1-b][1]benzofuran-10-ylphenyl)prop-1-enyl]-1-phenylmethanediamine (PubChem CID 174309497) has the molecular formula C57H44N2O and a molecular weight of 772.99 g/mol. Its IUPAC name is N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphtho[2,1-b][1]benzofuran-10-ylphenyl)prop-1-enyl]-1-phenylmethanediamine.

Molecular Properties

• Compound Name: N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphtho[2,1-b][1]benzofuran-10-ylphenyl)prop-1-enyl]-1-phenylmethanediamine
• PubChem CID: 174309497
• Molecular Formula: C57H44N2O
• Molecular Weight: 772.99 g/mol
• Exact Mass: 772.35
• IUPAC Name: N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphtho[2,1-b][1]benzofuran-10-ylphenyl)prop-1-enyl]-1-phenylmethanediamine
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(/C(=C/Cc4cccc(-c5ccc6oc7ccc8ccccc8c7c6c5)c4)NC(N)c4ccccc4)cc3)cccc21
• InChI: InChI=1S/C57H44N2O/c1-57(2)49-21-11-20-45(54(49)47-33-42-16-6-7-17-43(42)35-50(47)57)38-23-25-39(26-24-38)51(59-56(58)40-14-4-3-5-15-40)29-22-36-12-10-18-41(32-36)44-28-30-52-48(34-44)55-46-19-9-8-13-37(46)27-31-53(55)60-52/h3-21,23-35,56,59H,22,58H2,1-2H3/b51-29-
• InChIKey: SUMAALSAFZZPMH-ZAHNKVHPSA-N
• XLogP: 14.36
• 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	14.36
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'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphtho[2,1-b][1]benzofuran-10-ylphenyl)prop-1-enyl]-1-phenylmethanediamine?

The IUPAC name of N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphtho[2,1-b][1]benzofuran-10-ylphenyl)prop-1-enyl]-1-phenylmethanediamine (CID 174309497) is N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphtho[2,1-b][1]benzofuran-10-ylphenyl)prop-1-enyl]-1-phenylmethanediamine.

What is the SMILES notation for N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphtho[2,1-b][1]benzofuran-10-ylphenyl)prop-1-enyl]-1-phenylmethanediamine?

The canonical SMILES for N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphtho[2,1-b][1]benzofuran-10-ylphenyl)prop-1-enyl]-1-phenylmethanediamine is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(/C(=C/Cc4cccc(-c5ccc6oc7ccc8ccccc8c7c6c5)c4)NC(N)c4ccccc4)cc3)cccc21.

What is the InChIKey of N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphtho[2,1-b][1]benzofuran-10-ylphenyl)prop-1-enyl]-1-phenylmethanediamine?

The InChIKey is SUMAALSAFZZPMH-ZAHNKVHPSA-N. The full InChI is InChI=1S/C57H44N2O/c1-57(2)49-21-11-20-45(54(49)47-33-42-16-6-7-17-43(42)35-50(47)57)38-23-25-39(26-24-38)51(59-56(58)40-14-4-3-5-15-40)29-22-36-12-10-18-41(32-36)44-28-30-52-48(34-44)55-46-19-9-8-13-37(46)27-31-53(55)60-52/h3-21,23-35,56,59H,22,58H2,1-2H3/b51-29-.

What are the key properties of N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphtho[2,1-b][1]benzofuran-10-ylphenyl)prop-1-enyl]-1-phenylmethanediamine?

N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphtho[2,1-b][1]benzofuran-10-ylphenyl)prop-1-enyl]-1-phenylmethanediamine has a molecular weight of 772.99 g/mol, XLogP of 14.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphtho[2,1-b][1]benzofuran-10-ylphenyl)prop-1-enyl]-1-phenylmethanediamine is sourced from PubChem (CID 174309497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).