2-(N-[2-(2-cyano-N-(2-fluoro-4,6-diphenylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-2-fluoro-4,6-diphenylanilino)benzonitrile

C69H46F2N4 — CID 163713323

IUPAC2-(N-[2-(2-cyano-N-(2-fluoro-4,6-diphenylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-2-fluoro-4,6-diphenylanilino)benzonitrile
SMILESCC1(C)c2cc(N(c3ccccc3C#N)c3c(F)cc(-c4ccccc4)cc3-c3ccccc3)ccc2-c2cc3ccc(N(c4ccccc4C#N)c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)cc3cc21
InChIInChI=1S/C69H46F2N4/c1-69(2)61-39-52-35-55(74(65-29-17-15-27-50(65)43-72)67-58(47-23-11-5-12-24-47)37-53(40-63(67)70)45-19-7-3-8-20-45)32-31-49(52)36-60(61)57-34-33-56(42-62(57)69)75(66-30-18-16-28-51(66)44-73)68-59(48-25-13-6-14-26-48)38-54(41-64(68)71)46-21-9-4-10-22-46/h3-42H,1-2H3
InChIKeyKLDVOZHFBFFXOJ-UHFFFAOYSA-N
MW969.15 g/mol
LogP18.78
Rot. Bonds10

About 2-(N-[2-(2-cyano-N-(2-fluoro-4,6-diphenylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-2-fluoro-4,6-diphenylanilino)benzonitrile

2-(N-[2-(2-cyano-N-(2-fluoro-4,6-diphenylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-2-fluoro-4,6-diphenylanilino)benzonitrile (PubChem CID 163713323) has the molecular formula C69H46F2N4 and a molecular weight of 969.15 g/mol. Its IUPAC name is 2-(N-[2-(2-cyano-N-(2-fluoro-4,6-diphenylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-2-fluoro-4,6-diphenylanilino)benzonitrile.

Molecular Properties

Compound Name2-(N-[2-(2-cyano-N-(2-fluoro-4,6-diphenylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-2-fluoro-4,6-diphenylanilino)benzonitrile
PubChem CID163713323
Molecular FormulaC69H46F2N4
Molecular Weight969.15 g/mol
Exact Mass968.37
IUPAC Name2-(N-[2-(2-cyano-N-(2-fluoro-4,6-diphenylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-2-fluoro-4,6-diphenylanilino)benzonitrile
SMILESCC1(C)c2cc(N(c3ccccc3C#N)c3c(F)cc(-c4ccccc4)cc3-c3ccccc3)ccc2-c2cc3ccc(N(c4ccccc4C#N)c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)cc3cc21
InChIInChI=1S/C69H46F2N4/c1-69(2)61-39-52-35-55(74(65-29-17-15-27-50(65)43-72)67-58(47-23-11-5-12-24-47)37-53(40-63(67)70)45-19-7-3-8-20-45)32-31-49(52)36-60(61)57-34-33-56(42-62(57)69)75(66-30-18-16-28-51(66)44-73)68-59(48-25-13-6-14-26-48)38-54(41-64(68)71)46-21-9-4-10-22-46/h3-42H,1-2H3
InChIKeyKLDVOZHFBFFXOJ-UHFFFAOYSA-N
XLogP18.78
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.15
LogP ≤ 518.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(N-[2-(N-(2-cyano-4,6-diphenylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]anilino)-3,5-diphenylbenzonitrile
CID 166964836
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
2-(N-[8-(N-[2-cyano-6-[(3E)-hexa-1,3-dien-3-yl]-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile
CID 167052041
N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)-12,12-dimethyl-N-[2-(4-phenylphenyl)phenyl]pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-7-amine
CID 130290160
2-[N-[6-(2-cyano-N-[2-fluoro-4,6-bis(4-trimethylsilylphenyl)phenyl]anilino)pyren-1-yl]-2-fluoro-4,6-bis(4-trimethylsilylphenyl)anilino]benzonitrile
CID 90429425
11,11-dimethyl-N-phenyl-N-(4-phenylphenyl)benzo[b]fluoren-7-amine
CID 156554249
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-[8-(N-[2-[(3E)-hexa-1,3-dien-3-yl]-6-isocyano-4-phenylphenyl]anilino)-11,11-dimethylbenzo[b]fluoren-2-yl]anilino)-3,5-diphenylbenzonitrile
CID 164758482
N-(9,9-dimethylfluoren-2-yl)-11,11-dimethyl-N-phenylbenzo[b]fluoren-7-amine
CID 156554324
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
N-[9,9-dimethyl-7-[4-(4-phenylphenyl)phenyl]fluoren-2-yl]-N-(2-phenylphenyl)anthracen-2-amine
CID 121321764
11,11-dimethyl-3-N,3-N,9-N,9-N-tetrakis(4-phenylphenyl)benzo[a]fluorene-3,9-diamine;9-N-(2-fluoro-4,6-diphenylphenyl)-11,11-dimethyl-3-N-(2-methyl-4,6-diphenylphenyl)-3-N,9-N-diphenylbenzo[a]fluorene-3,9-diamine;2-(N-[3-(N-(2-isocyano-4,6-diphenylphenyl)anilino)-11,11-dimethylbenzo[a]fluoren-9-yl]anilino)-3,5-diphenylbenzonitrile
CID 163473768

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(2-cyano-N-(2-fluoro-4,6-diphenylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-2-fluoro-4,6-diphenylanilino)benzonitrile?
The IUPAC name of 2-(N-[2-(2-cyano-N-(2-fluoro-4,6-diphenylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-2-fluoro-4,6-diphenylanilino)benzonitrile (CID 163713323) is 2-(N-[2-(2-cyano-N-(2-fluoro-4,6-diphenylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-2-fluoro-4,6-diphenylanilino)benzonitrile.
What is the SMILES notation for 2-(N-[2-(2-cyano-N-(2-fluoro-4,6-diphenylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-2-fluoro-4,6-diphenylanilino)benzonitrile?
The canonical SMILES for 2-(N-[2-(2-cyano-N-(2-fluoro-4,6-diphenylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-2-fluoro-4,6-diphenylanilino)benzonitrile is CC1(C)c2cc(N(c3ccccc3C#N)c3c(F)cc(-c4ccccc4)cc3-c3ccccc3)ccc2-c2cc3ccc(N(c4ccccc4C#N)c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)cc3cc21.
What is the InChIKey of 2-(N-[2-(2-cyano-N-(2-fluoro-4,6-diphenylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-2-fluoro-4,6-diphenylanilino)benzonitrile?
The InChIKey is KLDVOZHFBFFXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H46F2N4/c1-69(2)61-39-52-35-55(74(65-29-17-15-27-50(65)43-72)67-58(47-23-11-5-12-24-47)37-53(40-63(67)70)45-19-7-3-8-20-45)32-31-49(52)36-60(61)57-34-33-56(42-62(57)69)75(66-30-18-16-28-51(66)44-73)68-59(48-25-13-6-14-26-48)38-54(41-64(68)71)46-21-9-4-10-22-46/h3-42H,1-2H3.
What are the key properties of 2-(N-[2-(2-cyano-N-(2-fluoro-4,6-diphenylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-2-fluoro-4,6-diphenylanilino)benzonitrile?
2-(N-[2-(2-cyano-N-(2-fluoro-4,6-diphenylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-2-fluoro-4,6-diphenylanilino)benzonitrile has a molecular weight of 969.15 g/mol, XLogP of 18.78, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-(2-cyano-N-(2-fluoro-4,6-diphenylphenyl)anilino)-11,11-dimethylbenzo[b]fluoren-8-yl]-2-fluoro-4,6-diphenylanilino)benzonitrile is sourced from PubChem (CID 163713323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).