4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile

C55H37F6N3 — CID 134300530

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1cc(C)cc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)cc(-n3c4ccccc4c4cc(-c5cc(C)cc(C)c5)ccc43)c2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C55H37F6N3/c1-31-17-32(2)20-38(19-31)36-13-15-49-45(27-36)43-9-5-7-11-47(43)63(49)51-23-35(30-62)24-52(53(51)40-25-41(54(56,57)58)29-42(26-40)55(59,60)61)64-48-12-8-6-10-44(48)46-28-37(14-16-50(46)64)39-21-33(3)18-34(4)22-39/h5-29H,1-4H3
InChIKeyPNAVEXQYHVWIGM-UHFFFAOYSA-N
MW853.91 g/mol
LogP16.02
Rot. Bonds5

About 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile

4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 134300530) has the molecular formula C55H37F6N3 and a molecular weight of 853.91 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
PubChem CID134300530
Molecular FormulaC55H37F6N3
Molecular Weight853.91 g/mol
Exact Mass853.29
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile
SMILESCc1cc(C)cc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)cc(-n3c4ccccc4c4cc(-c5cc(C)cc(C)c5)ccc43)c2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C55H37F6N3/c1-31-17-32(2)20-38(19-31)36-13-15-49-45(27-36)43-9-5-7-11-47(43)63(49)51-23-35(30-62)24-52(53(51)40-25-41(54(56,57)58)29-42(26-40)55(59,60)61)64-48-12-8-6-10-44(48)46-28-37(14-16-50(46)64)39-21-33(3)18-34(4)22-39/h5-29H,1-4H3
InChIKeyPNAVEXQYHVWIGM-UHFFFAOYSA-N
XLogP16.02
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.91
LogP ≤ 516.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-cyanophenyl)-3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 162083816
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 134287704
3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134296253
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-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295696
3,5-bis[3-(2,4-dimethylphenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295670
3,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137382189
3-[3,5-bis[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 161042465
3-[3-[[3-[9-[5-cyano-3-[2-(3,5-dimethylphenyl)carbazol-9-yl]-2-[3-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]-5-methylphenyl]methyl]-6-(3,5-dimethylphenyl)carbazol-9-yl]-5-[3-(3,5-dimethylphenyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162571719
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
4-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 138498906

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile (CID 134300530) is 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile is Cc1cc(C)cc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)cc(-n3c4ccccc4c4cc(-c5cc(C)cc(C)c5)ccc43)c2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile?
The InChIKey is PNAVEXQYHVWIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37F6N3/c1-31-17-32(2)20-38(19-31)36-13-15-49-45(27-36)43-9-5-7-11-47(43)63(49)51-23-35(30-62)24-52(53(51)40-25-41(54(56,57)58)29-42(26-40)55(59,60)61)64-48-12-8-6-10-44(48)46-28-37(14-16-50(46)64)39-21-33(3)18-34(4)22-39/h5-29H,1-4H3.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile?
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile has a molecular weight of 853.91 g/mol, XLogP of 16.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 134300530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).