N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-fluoranthen-8-ylprop-2-enyl]-1-phenylmethanediamine

C45H36N2 — CID 174308491

IUPACN'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-fluoranthen-8-ylprop-2-enyl]-1-phenylmethanediamine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(/C=C/C(NC(N)c3ccccc3)c3ccc4c(c3)-c3cccc5cccc-4c35)cccc21
InChIInChI=1S/C45H36N2/c1-45(2)39-20-10-17-29(43(39)38-25-31-13-6-7-14-32(31)27-40(38)45)22-24-41(47-44(46)30-11-4-3-5-12-30)33-21-23-34-35-18-8-15-28-16-9-19-36(42(28)35)37(34)26-33/h3-27,41,44,47H,46H2,1-2H3/b24-22+
InChIKeyHRLNWWKNCWNLEX-ZNTNEXAZSA-N
MW604.80 g/mol
LogP10.95
Rot. Bonds6

About N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-fluoranthen-8-ylprop-2-enyl]-1-phenylmethanediamine

N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-fluoranthen-8-ylprop-2-enyl]-1-phenylmethanediamine (PubChem CID 174308491) has the molecular formula C45H36N2 and a molecular weight of 604.80 g/mol. Its IUPAC name is N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-fluoranthen-8-ylprop-2-enyl]-1-phenylmethanediamine.

Molecular Properties

Compound NameN'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-fluoranthen-8-ylprop-2-enyl]-1-phenylmethanediamine
PubChem CID174308491
Molecular FormulaC45H36N2
Molecular Weight604.80 g/mol
Exact Mass604.29
IUPAC NameN'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-fluoranthen-8-ylprop-2-enyl]-1-phenylmethanediamine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(/C=C/C(NC(N)c3ccccc3)c3ccc4c(c3)-c3cccc5cccc-4c35)cccc21
InChIInChI=1S/C45H36N2/c1-45(2)39-20-10-17-29(43(39)38-25-31-13-6-7-14-32(31)27-40(38)45)22-24-41(47-44(46)30-11-4-3-5-12-30)33-21-23-34-35-18-8-15-28-16-9-19-36(42(28)35)37(34)26-33/h3-27,41,44,47H,46H2,1-2H3/b24-22+
InChIKeyHRLNWWKNCWNLEX-ZNTNEXAZSA-N
XLogP10.95
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.80
LogP ≤ 510.95
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-(3,5-diphenylphenyl)prop-2-enyl]-1-phenylmethanediamine
CID 174308105
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)-1-[4-(1-benzothiophen-2-yl)phenyl]-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]-1-phenylmethanediamine
CID 174309270
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-[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)-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
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'-[(Z)-1-(11,11-dimethylbenzo[b]fluoren-4-yl)-3-(7,7-dimethylbenzo[g]fluoren-9-yl)prop-1-enyl]-1-phenylmethanediamine
CID 174308735
N'-[(Z)-1-(11,11-dimethylbenzo[b]fluoren-4-yl)-3-(4-phenylphenyl)prop-1-enyl]-1-phenylmethanediamine
CID 174307989
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)-3-[2-(carbazol-9-ylmethyl)phenyl]-1-(11,11-dimethylbenzo[b]fluoren-4-yl)prop-1-enyl]-1-phenylmethanediamine
CID 174308396
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-fluoranthen-8-ylprop-2-enyl]-1-phenylmethanediamine?
The IUPAC name of N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-fluoranthen-8-ylprop-2-enyl]-1-phenylmethanediamine (CID 174308491) is N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-fluoranthen-8-ylprop-2-enyl]-1-phenylmethanediamine.
What is the SMILES notation for N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-fluoranthen-8-ylprop-2-enyl]-1-phenylmethanediamine?
The canonical SMILES for N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-fluoranthen-8-ylprop-2-enyl]-1-phenylmethanediamine is CC1(C)c2cc3ccccc3cc2-c2c(/C=C/C(NC(N)c3ccccc3)c3ccc4c(c3)-c3cccc5cccc-4c35)cccc21.
What is the InChIKey of N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-fluoranthen-8-ylprop-2-enyl]-1-phenylmethanediamine?
The InChIKey is HRLNWWKNCWNLEX-ZNTNEXAZSA-N. The full InChI is InChI=1S/C45H36N2/c1-45(2)39-20-10-17-29(43(39)38-25-31-13-6-7-14-32(31)27-40(38)45)22-24-41(47-44(46)30-11-4-3-5-12-30)33-21-23-34-35-18-8-15-28-16-9-19-36(42(28)35)37(34)26-33/h3-27,41,44,47H,46H2,1-2H3/b24-22+.
What are the key properties of N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-fluoranthen-8-ylprop-2-enyl]-1-phenylmethanediamine?
N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-fluoranthen-8-ylprop-2-enyl]-1-phenylmethanediamine has a molecular weight of 604.80 g/mol, XLogP of 10.95, 6 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-fluoranthen-8-ylprop-2-enyl]-1-phenylmethanediamine is sourced from PubChem (CID 174308491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).