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

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

N'-[(E)-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(3-naphtho[2,1-b][1]benzofuran-11-ylphenyl)prop-2-enyl]-1-phenylmethanediamine (PubChem CID 174309585) has the molecular formula C57H44N2O and a molecular weight of 772.99 g/mol. Its IUPAC name is N'-[(E)-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(3-naphtho[2,1-b][1]benzofuran-11-ylphenyl)prop-2-enyl]-1-phenylmethanediamine.

Molecular Properties

Compound Name	N'-[(E)-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(3-naphtho[2,1-b][1]benzofuran-11-ylphenyl)prop-2-enyl]-1-phenylmethanediamine
PubChem CID	174309585
Molecular Formula	C57H44N2O
Molecular Weight	772.99 g/mol
Exact Mass	772.35
IUPAC Name	N'-[(E)-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(3-naphtho[2,1-b][1]benzofuran-11-ylphenyl)prop-2-enyl]-1-phenylmethanediamine
SMILES	CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(/C=C/C(NC(N)c4ccccc4)c4cccc(-c5cccc6oc7ccc8ccccc8c7c56)c4)cc3)cccc21
InChI	InChI=1S/C57H44N2O/c1-57(2)48-23-11-21-44(53(48)47-34-40-16-6-7-17-41(40)35-49(47)57)38-28-25-36(26-29-38)27-31-50(59-56(58)39-14-4-3-5-15-39)43-19-10-18-42(33-43)46-22-12-24-51-55(46)54-45-20-9-8-13-37(45)30-32-52(54)60-51/h3-35,50,56,59H,58H2,1-2H3/b31-27+
InChIKey	KKEGEGWKWSXMSB-TVKQRKNISA-N
XLogP	14.53
TPSA	51.19 Å²
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'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N'-[(E)-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(3-naphtho[2,1-b][1]benzofuran-11-ylphenyl)prop-2-enyl]-1-phenylmethanediamine (CID 174309585) is N'-[(E)-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(3-naphtho[2,1-b][1]benzofuran-11-ylphenyl)prop-2-enyl]-1-phenylmethanediamine.

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

The canonical SMILES for N'-[(E)-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(3-naphtho[2,1-b][1]benzofuran-11-ylphenyl)prop-2-enyl]-1-phenylmethanediamine is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(/C=C/C(NC(N)c4ccccc4)c4cccc(-c5cccc6oc7ccc8ccccc8c7c56)c4)cc3)cccc21.

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

The InChIKey is KKEGEGWKWSXMSB-TVKQRKNISA-N. The full InChI is InChI=1S/C57H44N2O/c1-57(2)48-23-11-21-44(53(48)47-34-40-16-6-7-17-41(40)35-49(47)57)38-28-25-36(26-29-38)27-31-50(59-56(58)39-14-4-3-5-15-39)43-19-10-18-42(33-43)46-22-12-24-51-55(46)54-45-20-9-8-13-37(45)30-32-52(54)60-51/h3-35,50,56,59H,58H2,1-2H3/b31-27+.

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

N'-[(E)-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(3-naphtho[2,1-b][1]benzofuran-11-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-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(3-naphtho[2,1-b][1]benzofuran-11-ylphenyl)prop-2-enyl]-1-phenylmethanediamine is sourced from PubChem (CID 174309585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).