4-[2,6-bis(trifluoromethyl)phenyl]-3-[2-(3,5-dimethylcyclohexa-1,3-dien-1-yl)carbazol-9-yl]-5-[2-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile

C55H39F6N3 — CID 162610602

IUPAC4-[2,6-bis(trifluoromethyl)phenyl]-3-[2-(3,5-dimethylcyclohexa-1,3-dien-1-yl)carbazol-9-yl]-5-[2-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
SMILESCC1=CC(C)CC(c2ccc3c4ccccc4n(-c4cc(C#N)cc(-n5c6ccccc6c6ccc(-c7cc(C)cc(C)c7)cc65)c4-c4c(C(F)(F)F)cccc4C(F)(F)F)c3c2)=C1
InChIInChI=1S/C55H39F6N3/c1-31-20-32(2)23-38(22-31)36-16-18-42-40-10-5-7-14-46(40)63(48(42)28-36)50-26-35(30-62)27-51(53(50)52-44(54(56,57)58)12-9-13-45(52)55(59,60)61)64-47-15-8-6-11-41(47)43-19-17-37(29-49(43)64)39-24-33(3)21-34(4)25-39/h5-24,26-29,34H,25H2,1-4H3
InChIKeyKTVUDACCOROPKU-UHFFFAOYSA-N
MW855.93 g/mol
LogP16.11
Rot. Bonds5

About 4-[2,6-bis(trifluoromethyl)phenyl]-3-[2-(3,5-dimethylcyclohexa-1,3-dien-1-yl)carbazol-9-yl]-5-[2-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile

4-[2,6-bis(trifluoromethyl)phenyl]-3-[2-(3,5-dimethylcyclohexa-1,3-dien-1-yl)carbazol-9-yl]-5-[2-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 162610602) has the molecular formula C55H39F6N3 and a molecular weight of 855.93 g/mol. Its IUPAC name is 4-[2,6-bis(trifluoromethyl)phenyl]-3-[2-(3,5-dimethylcyclohexa-1,3-dien-1-yl)carbazol-9-yl]-5-[2-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[2,6-bis(trifluoromethyl)phenyl]-3-[2-(3,5-dimethylcyclohexa-1,3-dien-1-yl)carbazol-9-yl]-5-[2-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
PubChem CID162610602
Molecular FormulaC55H39F6N3
Molecular Weight855.93 g/mol
Exact Mass855.30
IUPAC Name4-[2,6-bis(trifluoromethyl)phenyl]-3-[2-(3,5-dimethylcyclohexa-1,3-dien-1-yl)carbazol-9-yl]-5-[2-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
SMILESCC1=CC(C)CC(c2ccc3c4ccccc4n(-c4cc(C#N)cc(-n5c6ccccc6c6ccc(-c7cc(C)cc(C)c7)cc65)c4-c4c(C(F)(F)F)cccc4C(F)(F)F)c3c2)=C1
InChIInChI=1S/C55H39F6N3/c1-31-20-32(2)23-38(22-31)36-16-18-42-40-10-5-7-14-46(40)63(48(42)28-36)50-26-35(30-62)27-51(53(50)52-44(54(56,57)58)12-9-13-45(52)55(59,60)61)64-47-15-8-6-11-41(47)43-19-17-37(29-49(43)64)39-24-33(3)21-34(4)25-39/h5-24,26-29,34H,25H2,1-4H3
InChIKeyKTVUDACCOROPKU-UHFFFAOYSA-N
XLogP16.11
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.93
LogP ≤ 516.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(4-methylphenyl)carbazol-9-yl]benzonitrile
CID 137392780
4-[2,6-bis(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 146519834
3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-propan-2-yl-6-(trifluoromethyl)phenyl]benzonitrile
CID 146520138
3,5-bis[2-(4-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386429
3,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-[2-fluoro-6-(trifluoromethyl)phenyl]benzonitrile
CID 168764759
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
CID 134300530
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 134287579
3,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137382189
4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 162083816
3,5-bis[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 137392595
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-(3-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134300624
3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 138729643

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis(trifluoromethyl)phenyl]-3-[2-(3,5-dimethylcyclohexa-1,3-dien-1-yl)carbazol-9-yl]-5-[2-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[2,6-bis(trifluoromethyl)phenyl]-3-[2-(3,5-dimethylcyclohexa-1,3-dien-1-yl)carbazol-9-yl]-5-[2-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile (CID 162610602) is 4-[2,6-bis(trifluoromethyl)phenyl]-3-[2-(3,5-dimethylcyclohexa-1,3-dien-1-yl)carbazol-9-yl]-5-[2-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[2,6-bis(trifluoromethyl)phenyl]-3-[2-(3,5-dimethylcyclohexa-1,3-dien-1-yl)carbazol-9-yl]-5-[2-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[2,6-bis(trifluoromethyl)phenyl]-3-[2-(3,5-dimethylcyclohexa-1,3-dien-1-yl)carbazol-9-yl]-5-[2-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile is CC1=CC(C)CC(c2ccc3c4ccccc4n(-c4cc(C#N)cc(-n5c6ccccc6c6ccc(-c7cc(C)cc(C)c7)cc65)c4-c4c(C(F)(F)F)cccc4C(F)(F)F)c3c2)=C1.
What is the InChIKey of 4-[2,6-bis(trifluoromethyl)phenyl]-3-[2-(3,5-dimethylcyclohexa-1,3-dien-1-yl)carbazol-9-yl]-5-[2-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile?
The InChIKey is KTVUDACCOROPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39F6N3/c1-31-20-32(2)23-38(22-31)36-16-18-42-40-10-5-7-14-46(40)63(48(42)28-36)50-26-35(30-62)27-51(53(50)52-44(54(56,57)58)12-9-13-45(52)55(59,60)61)64-47-15-8-6-11-41(47)43-19-17-37(29-49(43)64)39-24-33(3)21-34(4)25-39/h5-24,26-29,34H,25H2,1-4H3.
What are the key properties of 4-[2,6-bis(trifluoromethyl)phenyl]-3-[2-(3,5-dimethylcyclohexa-1,3-dien-1-yl)carbazol-9-yl]-5-[2-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile?
4-[2,6-bis(trifluoromethyl)phenyl]-3-[2-(3,5-dimethylcyclohexa-1,3-dien-1-yl)carbazol-9-yl]-5-[2-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile has a molecular weight of 855.93 g/mol, XLogP of 16.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-bis(trifluoromethyl)phenyl]-3-[2-(3,5-dimethylcyclohexa-1,3-dien-1-yl)carbazol-9-yl]-5-[2-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 162610602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).