N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(3,5-diphenylphenyl)prop-2-enyl]-1-phenylmethanediamine

C47H40N2 — CID 174308105

IUPACN'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(3,5-diphenylphenyl)prop-2-enyl]-1-phenylmethanediamine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(/C=C/C(NC(N)c3ccccc3)c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cccc21
InChIInChI=1S/C47H40N2/c1-47(2)42-24-14-23-34(45(42)41-30-36-21-12-13-22-37(36)31-43(41)47)25-26-44(49-46(48)35-19-10-5-11-20-35)40-28-38(32-15-6-3-7-16-32)27-39(29-40)33-17-8-4-9-18-33/h3-31,44,46,49H,48H2,1-2H3/b26-25+
InChIKeyKVUXRBXSDWLCTJ-OCEACIFDSA-N
MW632.85 g/mol
LogP11.48
Rot. Bonds8

About N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(3,5-diphenylphenyl)prop-2-enyl]-1-phenylmethanediamine

N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(3,5-diphenylphenyl)prop-2-enyl]-1-phenylmethanediamine (PubChem CID 174308105) has the molecular formula C47H40N2 and a molecular weight of 632.85 g/mol. Its IUPAC name is N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(3,5-diphenylphenyl)prop-2-enyl]-1-phenylmethanediamine.

Molecular Properties

Compound NameN'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(3,5-diphenylphenyl)prop-2-enyl]-1-phenylmethanediamine
PubChem CID174308105
Molecular FormulaC47H40N2
Molecular Weight632.85 g/mol
Exact Mass632.32
IUPAC NameN'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(3,5-diphenylphenyl)prop-2-enyl]-1-phenylmethanediamine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(/C=C/C(NC(N)c3ccccc3)c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cccc21
InChIInChI=1S/C47H40N2/c1-47(2)42-24-14-23-34(45(42)41-30-36-21-12-13-22-37(36)31-43(41)47)25-26-44(49-46(48)35-19-10-5-11-20-35)40-28-38(32-15-6-3-7-16-32)27-39(29-40)33-17-8-4-9-18-33/h3-31,44,46,49H,48H2,1-2H3/b26-25+
InChIKeyKVUXRBXSDWLCTJ-OCEACIFDSA-N
XLogP11.48
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 511.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-fluoranthen-8-ylprop-2-enyl]-1-phenylmethanediamine
CID 174308491
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
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
N'-[(E)-1-[4-(1-benzothiophen-2-yl)phenyl]-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]-1-phenylmethanediamine
CID 174309270
4-[2-[(E)-1-[[amino(phenyl)methyl]amino]-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]benzonitrile
CID 174309678
N'-[(E)-1-[4-(1-benzofuran-2-yl)phenyl]-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]-1-phenylmethanediamine
CID 174309272
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
N'-[(Z)-1-(11,11-dimethylbenzo[b]fluoren-4-yl)-3-(4-phenylphenyl)prop-1-enyl]-1-phenylmethanediamine
CID 174307989
11,11-dimethyl-4-[10-(3-phenylphenyl)anthracen-9-yl]benzo[b]fluorene
CID 140724217
N'-[(Z)-1-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphthalen-1-ylphenyl)prop-1-enyl]-1-phenylmethanediamine
CID 174310633
N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(4-pyrrol-1-ium-3-ylphenyl)prop-1-enyl]-1-phenylmethanediamine
CID 174310098
11,11-dimethyl-4-(10-phenylanthracen-9-yl)benzo[b]fluorene
CID 140724897

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(3,5-diphenylphenyl)prop-2-enyl]-1-phenylmethanediamine?
The IUPAC name of N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(3,5-diphenylphenyl)prop-2-enyl]-1-phenylmethanediamine (CID 174308105) is N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(3,5-diphenylphenyl)prop-2-enyl]-1-phenylmethanediamine.
What is the SMILES notation for N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(3,5-diphenylphenyl)prop-2-enyl]-1-phenylmethanediamine?
The canonical SMILES for N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(3,5-diphenylphenyl)prop-2-enyl]-1-phenylmethanediamine is CC1(C)c2cc3ccccc3cc2-c2c(/C=C/C(NC(N)c3ccccc3)c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cccc21.
What is the InChIKey of N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(3,5-diphenylphenyl)prop-2-enyl]-1-phenylmethanediamine?
The InChIKey is KVUXRBXSDWLCTJ-OCEACIFDSA-N. The full InChI is InChI=1S/C47H40N2/c1-47(2)42-24-14-23-34(45(42)41-30-36-21-12-13-22-37(36)31-43(41)47)25-26-44(49-46(48)35-19-10-5-11-20-35)40-28-38(32-15-6-3-7-16-32)27-39(29-40)33-17-8-4-9-18-33/h3-31,44,46,49H,48H2,1-2H3/b26-25+.
What are the key properties of N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(3,5-diphenylphenyl)prop-2-enyl]-1-phenylmethanediamine?
N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(3,5-diphenylphenyl)prop-2-enyl]-1-phenylmethanediamine has a molecular weight of 632.85 g/mol, XLogP of 11.48, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(3,5-diphenylphenyl)prop-2-enyl]-1-phenylmethanediamine is sourced from PubChem (CID 174308105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).