3-[N-(9,9-dimethylfluoren-2-yl)-3-(N-(6,7-diphenylnaphthalen-2-yl)-4-fluoroanilino)anilino]-5-(N-(4-fluorophenyl)anilino)benzonitrile

C68H48F2N4 — CID 146601456

IUPAC3-[N-(9,9-dimethylfluoren-2-yl)-3-(N-(6,7-diphenylnaphthalen-2-yl)-4-fluoroanilino)anilino]-5-(N-(4-fluorophenyl)anilino)benzonitrile
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cccc(N(c4ccc(F)cc4)c4ccc5cc(-c6ccccc6)c(-c6ccccc6)cc5c4)c3)c3cc(C#N)cc(N(c4ccccc4)c4ccc(F)cc4)c3)cc21
InChIInChI=1S/C68H48F2N4/c1-68(2)66-24-13-12-23-62(66)63-36-35-59(44-67(63)68)74(61-38-46(45-71)37-60(43-61)72(53-19-10-5-11-20-53)54-31-26-51(69)27-32-54)57-22-14-21-56(42-57)73(55-33-28-52(70)29-34-55)58-30-25-49-40-64(47-15-6-3-7-16-47)65(41-50(49)39-58)48-17-8-4-9-18-48/h3-44H,1-2H3
InChIKeyKZVBOISEGZCQHI-UHFFFAOYSA-N
MW959.16 g/mol
LogP19.04
Rot. Bonds11

About 3-[N-(9,9-dimethylfluoren-2-yl)-3-(N-(6,7-diphenylnaphthalen-2-yl)-4-fluoroanilino)anilino]-5-(N-(4-fluorophenyl)anilino)benzonitrile

3-[N-(9,9-dimethylfluoren-2-yl)-3-(N-(6,7-diphenylnaphthalen-2-yl)-4-fluoroanilino)anilino]-5-(N-(4-fluorophenyl)anilino)benzonitrile (PubChem CID 146601456) has the molecular formula C68H48F2N4 and a molecular weight of 959.16 g/mol. Its IUPAC name is 3-[N-(9,9-dimethylfluoren-2-yl)-3-(N-(6,7-diphenylnaphthalen-2-yl)-4-fluoroanilino)anilino]-5-(N-(4-fluorophenyl)anilino)benzonitrile.

Molecular Properties

Compound Name3-[N-(9,9-dimethylfluoren-2-yl)-3-(N-(6,7-diphenylnaphthalen-2-yl)-4-fluoroanilino)anilino]-5-(N-(4-fluorophenyl)anilino)benzonitrile
PubChem CID146601456
Molecular FormulaC68H48F2N4
Molecular Weight959.16 g/mol
Exact Mass958.38
IUPAC Name3-[N-(9,9-dimethylfluoren-2-yl)-3-(N-(6,7-diphenylnaphthalen-2-yl)-4-fluoroanilino)anilino]-5-(N-(4-fluorophenyl)anilino)benzonitrile
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cccc(N(c4ccc(F)cc4)c4ccc5cc(-c6ccccc6)c(-c6ccccc6)cc5c4)c3)c3cc(C#N)cc(N(c4ccccc4)c4ccc(F)cc4)c3)cc21
InChIInChI=1S/C68H48F2N4/c1-68(2)66-24-13-12-23-62(66)63-36-35-59(44-67(63)68)74(61-38-46(45-71)37-60(43-61)72(53-19-10-5-11-20-53)54-31-26-51(69)27-32-54)57-22-14-21-56(42-57)73(55-33-28-52(70)29-34-55)58-30-25-49-40-64(47-15-6-3-7-16-47)65(41-50(49)39-58)48-17-8-4-9-18-48/h3-44H,1-2H3
InChIKeyKZVBOISEGZCQHI-UHFFFAOYSA-N
XLogP19.04
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.16
LogP ≤ 519.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[N-(9,9-dimethylfluoren-2-yl)-3-(N-(6,7-diphenylnaphthalen-2-yl)-4-fluoroanilino)anilino]-5-(N-(4-fluorophenyl)anilino)benzonitrile with MolForge

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Related Compounds

3-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N,3-N-triphenyl-5-(3-phenylnaphthalen-2-yl)benzene-1,3-diamine
CID 177286735
N-(9,9-dimethylfluoren-2-yl)-11,11-dimethyl-N-phenylbenzo[b]fluoren-7-amine
CID 156554324
9,9-dimethyl-N-[4-(3-phenylnaphthalen-2-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 139352574
4-[2-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-yl-3-phenylanilino]benzonitrile
CID 170665986
11,11-dimethyl-N-phenyl-N-(4-phenylphenyl)benzo[b]fluoren-7-amine
CID 156554249
N-[4-[2,5-diphenyl-4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 176611399
N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)-2-phenylphenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 137389722
3-(N-[17'-(N-(3-cyanophenyl)anilino)spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7'-yl]anilino)benzonitrile
CID 137494744
2-(N-[2-(N-(2-cyano-4,6-diphenylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]anilino)-3,5-diphenylbenzonitrile
CID 166964836
4-(N-[2-(N-(4-isocyanophenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-4-phenylanilino)benzonitrile
CID 140926370
3-N-(9,9-dimethylfluoren-2-yl)-1-N-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 171052166
1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-5-[2-(2,6-diphenylphenyl)phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
CID 177286692

Frequently Asked Questions

What is the IUPAC name of 3-[N-(9,9-dimethylfluoren-2-yl)-3-(N-(6,7-diphenylnaphthalen-2-yl)-4-fluoroanilino)anilino]-5-(N-(4-fluorophenyl)anilino)benzonitrile?
The IUPAC name of 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) is 3-[N-(9,9-dimethylfluoren-2-yl)-3-(N-(6,7-diphenylnaphthalen-2-yl)-4-fluoroanilino)anilino]-5-(N-(4-fluorophenyl)anilino)benzonitrile.
What is the SMILES notation for 3-[N-(9,9-dimethylfluoren-2-yl)-3-(N-(6,7-diphenylnaphthalen-2-yl)-4-fluoroanilino)anilino]-5-(N-(4-fluorophenyl)anilino)benzonitrile?
The canonical SMILES for 3-[N-(9,9-dimethylfluoren-2-yl)-3-(N-(6,7-diphenylnaphthalen-2-yl)-4-fluoroanilino)anilino]-5-(N-(4-fluorophenyl)anilino)benzonitrile is CC1(C)c2ccccc2-c2ccc(N(c3cccc(N(c4ccc(F)cc4)c4ccc5cc(-c6ccccc6)c(-c6ccccc6)cc5c4)c3)c3cc(C#N)cc(N(c4ccccc4)c4ccc(F)cc4)c3)cc21.
What is the InChIKey of 3-[N-(9,9-dimethylfluoren-2-yl)-3-(N-(6,7-diphenylnaphthalen-2-yl)-4-fluoroanilino)anilino]-5-(N-(4-fluorophenyl)anilino)benzonitrile?
The InChIKey is KZVBOISEGZCQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H48F2N4/c1-68(2)66-24-13-12-23-62(66)63-36-35-59(44-67(63)68)74(61-38-46(45-71)37-60(43-61)72(53-19-10-5-11-20-53)54-31-26-51(69)27-32-54)57-22-14-21-56(42-57)73(55-33-28-52(70)29-34-55)58-30-25-49-40-64(47-15-6-3-7-16-47)65(41-50(49)39-58)48-17-8-4-9-18-48/h3-44H,1-2H3.
What are the key properties of 3-[N-(9,9-dimethylfluoren-2-yl)-3-(N-(6,7-diphenylnaphthalen-2-yl)-4-fluoroanilino)anilino]-5-(N-(4-fluorophenyl)anilino)benzonitrile?
3-[N-(9,9-dimethylfluoren-2-yl)-3-(N-(6,7-diphenylnaphthalen-2-yl)-4-fluoroanilino)anilino]-5-(N-(4-fluorophenyl)anilino)benzonitrile has a molecular weight of 959.16 g/mol, XLogP of 19.04, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(9,9-dimethylfluoren-2-yl)-3-(N-(6,7-diphenylnaphthalen-2-yl)-4-fluoroanilino)anilino]-5-(N-(4-fluorophenyl)anilino)benzonitrile is sourced from PubChem (CID 146601456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).