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

C51H40N2O — CID 174308585

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

N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-2-enyl]-1-phenylmethanediamine (PubChem CID 174308585) has the molecular formula C51H40N2O and a molecular weight of 696.89 g/mol. Its IUPAC name is N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-2-enyl]-1-phenylmethanediamine.

Molecular Properties

• Compound Name: N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-2-enyl]-1-phenylmethanediamine
• PubChem CID: 174308585
• Molecular Formula: C51H40N2O
• Molecular Weight: 696.89 g/mol
• Exact Mass: 696.31
• IUPAC Name: N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-2-enyl]-1-phenylmethanediamine
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c(/C=C/C(NC(N)c3ccccc3)c3ccccc3-c3ccc4oc5c6ccccc6ccc5c4c3)cccc21
• InChI: InChI=1S/C51H40N2O/c1-51(2)44-22-12-18-33(48(44)43-29-35-16-6-7-17-36(35)31-45(43)51)24-27-46(53-50(52)34-14-4-3-5-15-34)40-21-11-10-19-38(40)37-25-28-47-42(30-37)41-26-23-32-13-8-9-20-39(32)49(41)54-47/h3-31,46,50,53H,52H2,1-2H3/b27-24+
• InChIKey: AXAIOFJOJAKAFY-SOYKGTTHSA-N
• XLogP: 12.87
• TPSA: 51.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.89
LogP ≤ 5	12.87
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-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-2-enyl]-1-phenylmethanediamine?

The IUPAC name of N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-2-enyl]-1-phenylmethanediamine (CID 174308585) is N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-2-enyl]-1-phenylmethanediamine.

What is the SMILES notation for N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-2-enyl]-1-phenylmethanediamine?

The canonical SMILES for N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-2-enyl]-1-phenylmethanediamine is CC1(C)c2cc3ccccc3cc2-c2c(/C=C/C(NC(N)c3ccccc3)c3ccccc3-c3ccc4oc5c6ccccc6ccc5c4c3)cccc21.

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

The InChIKey is AXAIOFJOJAKAFY-SOYKGTTHSA-N. The full InChI is InChI=1S/C51H40N2O/c1-51(2)44-22-12-18-33(48(44)43-29-35-16-6-7-17-36(35)31-45(43)51)24-27-46(53-50(52)34-14-4-3-5-15-34)40-21-11-10-19-38(40)37-25-28-47-42(30-37)41-26-23-32-13-8-9-20-39(32)49(41)54-47/h3-31,46,50,53H,52H2,1-2H3/b27-24+.

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

N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-2-enyl]-1-phenylmethanediamine has a molecular weight of 696.89 g/mol, XLogP of 12.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-2-enyl]-1-phenylmethanediamine is sourced from PubChem (CID 174308585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).