N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-1-enyl]-1-phenylmethanediamine

C57H44N2O — CID 174309499

About N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-1-enyl]-1-phenylmethanediamine

N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-1-enyl]-1-phenylmethanediamine (PubChem CID 174309499) 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-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-1-enyl]-1-phenylmethanediamine.

Molecular Properties

• Compound Name: N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-1-enyl]-1-phenylmethanediamine
• PubChem CID: 174309499
• 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-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-1-enyl]-1-phenylmethanediamine
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(/C(=C/Cc4ccccc4-c4ccc5oc6c7ccccc7ccc6c5c4)NC(N)c4ccccc4)cc3)cccc21
• InChI: InChI=1S/C57H44N2O/c1-57(2)50-22-12-21-45(54(50)49-33-41-17-6-7-18-42(41)35-51(49)57)38-23-25-39(26-24-38)52(59-56(58)40-15-4-3-5-16-40)31-28-36-13-8-10-19-44(36)43-29-32-53-48(34-43)47-30-27-37-14-9-11-20-46(37)55(47)60-53/h3-27,29-35,56,59H,28,58H2,1-2H3/b52-31-
• InChIKey: LDFVFDKGVJJQMZ-FKXDZYCZSA-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-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-1-enyl]-1-phenylmethanediamine?

The IUPAC name of N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-1-enyl]-1-phenylmethanediamine (CID 174309499) is N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(2-naphtho[1,2-b][1]benzofuran-8-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-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-1-enyl]-1-phenylmethanediamine?

The canonical SMILES for N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-1-enyl]-1-phenylmethanediamine is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(/C(=C/Cc4ccccc4-c4ccc5oc6c7ccccc7ccc6c5c4)NC(N)c4ccccc4)cc3)cccc21.

What is the InChIKey of N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-1-enyl]-1-phenylmethanediamine?

The InChIKey is LDFVFDKGVJJQMZ-FKXDZYCZSA-N. The full InChI is InChI=1S/C57H44N2O/c1-57(2)50-22-12-21-45(54(50)49-33-41-17-6-7-18-42(41)35-51(49)57)38-23-25-39(26-24-38)52(59-56(58)40-15-4-3-5-16-40)31-28-36-13-8-10-19-44(36)43-29-32-53-48(34-43)47-30-27-37-14-9-11-20-46(37)55(47)60-53/h3-27,29-35,56,59H,28,58H2,1-2H3/b52-31-.

What are the key properties of N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-1-enyl]-1-phenylmethanediamine?

N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(2-naphtho[1,2-b][1]benzofuran-8-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-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-1-enyl]-1-phenylmethanediamine is sourced from PubChem (CID 174309499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).