4-(N-[9-(4-cyano-N-(4-fluorophenyl)anilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-fluoroanilino)benzonitrile

C45H30F2N4 — CID 166964858

IUPAC4-(N-[9-(4-cyano-N-(4-fluorophenyl)anilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-fluoroanilino)benzonitrile
SMILESCC1(C)c2cc(N(c3ccc(F)cc3)c3ccc(C#N)cc3)ccc2-c2ccc3cc(N(c4ccc(F)cc4)c4ccc(C#N)cc4)ccc3c21
InChIInChI=1S/C45H30F2N4/c1-45(2)43-26-39(51(37-18-10-33(47)11-19-37)35-14-5-30(28-49)6-15-35)21-24-41(43)42-22-7-31-25-38(20-23-40(31)44(42)45)50(36-16-8-32(46)9-17-36)34-12-3-29(27-48)4-13-34/h3-26H,1-2H3
InChIKeyNGFTWWZVHJTBHN-UHFFFAOYSA-N
MW664.76 g/mol
LogP12.11
Rot. Bonds6

About 4-(N-[9-(4-cyano-N-(4-fluorophenyl)anilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-fluoroanilino)benzonitrile

4-(N-[9-(4-cyano-N-(4-fluorophenyl)anilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-fluoroanilino)benzonitrile (PubChem CID 166964858) has the molecular formula C45H30F2N4 and a molecular weight of 664.76 g/mol. Its IUPAC name is 4-(N-[9-(4-cyano-N-(4-fluorophenyl)anilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-fluoroanilino)benzonitrile.

Molecular Properties

Compound Name4-(N-[9-(4-cyano-N-(4-fluorophenyl)anilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-fluoroanilino)benzonitrile
PubChem CID166964858
Molecular FormulaC45H30F2N4
Molecular Weight664.76 g/mol
Exact Mass664.24
IUPAC Name4-(N-[9-(4-cyano-N-(4-fluorophenyl)anilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-fluoroanilino)benzonitrile
SMILESCC1(C)c2cc(N(c3ccc(F)cc3)c3ccc(C#N)cc3)ccc2-c2ccc3cc(N(c4ccc(F)cc4)c4ccc(C#N)cc4)ccc3c21
InChIInChI=1S/C45H30F2N4/c1-45(2)43-26-39(51(37-18-10-33(47)11-19-37)35-14-5-30(28-49)6-15-35)21-24-41(43)42-22-7-31-25-38(20-23-40(31)44(42)45)50(36-16-8-32(46)9-17-36)34-12-3-29(27-48)4-13-34/h3-26H,1-2H3
InChIKeyNGFTWWZVHJTBHN-UHFFFAOYSA-N
XLogP12.11
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.76
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

11,11-dimethyl-3-N,3-N,9-N,9-N-tetraphenylbenzo[a]fluorene-3,9-diamine;11,11-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b]fluorene-2,8-diamine
CID 160909742
3-[N-(9,9-dimethylfluoren-2-yl)-3-(N-(6,7-diphenylnaphthalen-2-yl)-4-fluoroanilino)anilino]-5-(N-(4-fluorophenyl)anilino)benzonitrile
CID 146601456
2-(N-[9-(N-(2-cyanophenyl)-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-naphthalen-2-ylanilino)benzonitrile
CID 166964855
2-(N-[9-(N-(2-cyanophenyl)-2-fluoro-4-naphthalen-2-ylanilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-2-fluoro-4-phenylanilino)benzonitrile
CID 162712025
4-[N-(9,9-dimethylfluoren-2-yl)-4-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino]benzonitrile
CID 90307925
4-(4-cyano-N-[9-[2-(4-cyano-N-(4-cyanophenyl)anilino)-9-methylfluoren-9-yl]-9-methylfluoren-2-yl]anilino)benzonitrile
CID 134442098
N-(11,11-dimethylbenzo[a]fluoren-3-yl)-11,11-dimethyl-N-(4-phenylphenyl)benzo[b]fluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)-11,11-dimethyl-N-(4-phenylphenyl)benzo[a]fluoren-3-amine;N-(9,9-dimethylfluoren-3-yl)-11,11-dimethyl-N-(4-phenylphenyl)benzo[a]fluoren-3-amine
CID 159039363
4-(N-[4-[10-(4-fluorophenyl)-15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaenyl]phenyl]anilino)benzonitrile
CID 90307949
4-[[9-(4-cyano-N-dibenzofuran-4-ylanilino)-12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl]-dibenzofuran-4-ylamino]benzonitrile
CID 90142430
11,11-dimethyl-N,N-diphenylbenzo[a]fluoren-3-amine;11,11-dimethyl-N,N-diphenyl-2-[4-(N-phenylanilino)phenyl]benzo[b]fluoren-8-amine;11,11-dimethyl-N,N-diphenyl-8-[4-(N-phenylanilino)phenyl]benzo[b]fluoren-2-amine
CID 163735962
4-(N-[20,20-dimethyl-17-(N-phenylanilino)-4-hexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaenyl]anilino)benzonitrile
CID 118360262
N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-methylphenyl)phenyl]spiro[benzo[a]fluorene-11,9'-fluorene]-3-amine
CID 145144939

Frequently Asked Questions

What is the IUPAC name of 4-(N-[9-(4-cyano-N-(4-fluorophenyl)anilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-fluoroanilino)benzonitrile?
The IUPAC name of 4-(N-[9-(4-cyano-N-(4-fluorophenyl)anilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-fluoroanilino)benzonitrile (CID 166964858) is 4-(N-[9-(4-cyano-N-(4-fluorophenyl)anilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-fluoroanilino)benzonitrile.
What is the SMILES notation for 4-(N-[9-(4-cyano-N-(4-fluorophenyl)anilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-fluoroanilino)benzonitrile?
The canonical SMILES for 4-(N-[9-(4-cyano-N-(4-fluorophenyl)anilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-fluoroanilino)benzonitrile is CC1(C)c2cc(N(c3ccc(F)cc3)c3ccc(C#N)cc3)ccc2-c2ccc3cc(N(c4ccc(F)cc4)c4ccc(C#N)cc4)ccc3c21.
What is the InChIKey of 4-(N-[9-(4-cyano-N-(4-fluorophenyl)anilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-fluoroanilino)benzonitrile?
The InChIKey is NGFTWWZVHJTBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30F2N4/c1-45(2)43-26-39(51(37-18-10-33(47)11-19-37)35-14-5-30(28-49)6-15-35)21-24-41(43)42-22-7-31-25-38(20-23-40(31)44(42)45)50(36-16-8-32(46)9-17-36)34-12-3-29(27-48)4-13-34/h3-26H,1-2H3.
What are the key properties of 4-(N-[9-(4-cyano-N-(4-fluorophenyl)anilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-fluoroanilino)benzonitrile?
4-(N-[9-(4-cyano-N-(4-fluorophenyl)anilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-fluoroanilino)benzonitrile has a molecular weight of 664.76 g/mol, XLogP of 12.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[9-(4-cyano-N-(4-fluorophenyl)anilino)-11,11-dimethylbenzo[a]fluoren-3-yl]-4-fluoroanilino)benzonitrile is sourced from PubChem (CID 166964858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).