3-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile

C70H54F3N3 — CID 155377888

IUPAC3-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(C)cc(-c2ccc3c4ccc(-c5cc(C)cc(C)c5)cc4n(-c4cc(-c5cccc(C#N)c5)c(C(F)(F)F)cc4-n4c5cc(-c6cc(C)cc(C)c6)ccc5c5ccc(-c6cc(C)cc(C)c6)cc54)c3c2)c1
InChIInChI=1S/C70H54F3N3/c1-40-20-41(2)25-54(24-40)49-12-16-58-59-17-13-50(55-26-42(3)21-43(4)27-55)34-65(59)75(64(58)33-49)68-37-62(53-11-9-10-48(32-53)39-74)63(70(71,72)73)38-69(68)76-66-35-51(56-28-44(5)22-45(6)29-56)14-18-60(66)61-19-15-52(36-67(61)76)57-30-46(7)23-47(8)31-57/h9-38H,1-8H3
InChIKeyPSAQEZKBLCOFJD-UHFFFAOYSA-N
MW994.22 g/mol
LogP19.57
Rot. Bonds7

About 3-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile

3-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 155377888) has the molecular formula C70H54F3N3 and a molecular weight of 994.22 g/mol. Its IUPAC name is 3-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
PubChem CID155377888
Molecular FormulaC70H54F3N3
Molecular Weight994.22 g/mol
Exact Mass993.43
IUPAC Name3-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(C)cc(-c2ccc3c4ccc(-c5cc(C)cc(C)c5)cc4n(-c4cc(-c5cccc(C#N)c5)c(C(F)(F)F)cc4-n4c5cc(-c6cc(C)cc(C)c6)ccc5c5ccc(-c6cc(C)cc(C)c6)cc54)c3c2)c1
InChIInChI=1S/C70H54F3N3/c1-40-20-41(2)25-54(24-40)49-12-16-58-59-17-13-50(55-26-42(3)21-43(4)27-55)34-65(59)75(64(58)33-49)68-37-62(53-11-9-10-48(32-53)39-74)63(70(71,72)73)38-69(68)76-66-35-51(56-28-44(5)22-45(6)29-56)14-18-60(66)61-19-15-52(36-67(61)76)57-30-46(7)23-47(8)31-57/h9-38H,1-8H3
InChIKeyPSAQEZKBLCOFJD-UHFFFAOYSA-N
XLogP19.57
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.22
LogP ≤ 519.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[9-[5-(3-cyanophenyl)-2-[2-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 146238206
5-[9-[5-(3-cyanophenyl)-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 146238202
3-[4,5-bis[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
CID 155377610
3-[4-[2-[9-[4-(3-cyanophenyl)-2-(2-phenylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-2-phenylcarbazol-3-yl]-3-phenylcarbazol-9-yl]-5-(3-phenylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile
CID 146892582
3-[4,5-bis[2,7-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile
CID 146237978
3-[4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-methylphenyl]benzonitrile;3-[4,5-bis[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-methylphenyl]benzonitrile;3-[5-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-methyl-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzonitrile;3-[4-[2-(3,5-dimethylphenyl)carbazol-9-yl]-2-methyl-5-[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]benzonitrile
CID 159918160
3-[9-[3-[2,7-bis(3-cyanophenyl)carbazol-9-yl]-5-(3-cyanophenyl)-2-(trifluoromethyl)phenyl]-7-(3-cyanophenyl)carbazol-2-yl]benzonitrile
CID 146238055
3-[4,5-bis(4,5-dimethylcarbazol-9-yl)-2-(trifluoromethyl)phenyl]benzonitrile
CID 160844711
9-[2-(3-cyanophenyl)-4-(2,7-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-2,7-dicarbonitrile
CID 146237938
3-[2,6-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238220
3-[3,5-bis[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238232
2-[9-[2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-(3-cyanophenyl)-4-(trifluoromethyl)phenyl]-6-(2-cyanophenyl)carbazol-3-yl]benzonitrile
CID 155377871

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile (CID 155377888) is 3-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile is Cc1cc(C)cc(-c2ccc3c4ccc(-c5cc(C)cc(C)c5)cc4n(-c4cc(-c5cccc(C#N)c5)c(C(F)(F)F)cc4-n4c5cc(-c6cc(C)cc(C)c6)ccc5c5ccc(-c6cc(C)cc(C)c6)cc54)c3c2)c1.
What is the InChIKey of 3-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is PSAQEZKBLCOFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H54F3N3/c1-40-20-41(2)25-54(24-40)49-12-16-58-59-17-13-50(55-26-42(3)21-43(4)27-55)34-65(59)75(64(58)33-49)68-37-62(53-11-9-10-48(32-53)39-74)63(70(71,72)73)38-69(68)76-66-35-51(56-28-44(5)22-45(6)29-56)14-18-60(66)61-19-15-52(36-67(61)76)57-30-46(7)23-47(8)31-57/h9-38H,1-8H3.
What are the key properties of 3-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile?
3-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 994.22 g/mol, XLogP of 19.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 155377888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).