3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile

C67H45F6N3 — CID 138567372

IUPAC3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C)ccc1n2-c1cc(C#N)cc(-n2c3ccc(-c4ccccc4C)cc3c3cc(-c4ccccc4C)ccc32)c1-c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C67H45F6N3/c1-39-13-5-9-17-49(39)44-21-27-59-54(33-44)55-34-45(50-18-10-6-14-40(50)2)22-28-60(55)75(59)63-31-43(38-74)32-64(65(63)53-26-25-48(66(68,69)70)37-58(53)67(71,72)73)76-61-29-23-46(51-19-11-7-15-41(51)3)35-56(61)57-36-47(24-30-62(57)76)52-20-12-8-16-42(52)4/h5-37H,1-4H3
InChIKeyQIFRWPNTSDGFKG-UHFFFAOYSA-N
MW1006.11 g/mol
LogP19.36
Rot. Bonds7

About 3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile

3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile (PubChem CID 138567372) has the molecular formula C67H45F6N3 and a molecular weight of 1006.11 g/mol. Its IUPAC name is 3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
PubChem CID138567372
Molecular FormulaC67H45F6N3
Molecular Weight1006.11 g/mol
Exact Mass1005.35
IUPAC Name3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
SMILESCc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C)ccc1n2-c1cc(C#N)cc(-n2c3ccc(-c4ccccc4C)cc3c3cc(-c4ccccc4C)ccc32)c1-c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C67H45F6N3/c1-39-13-5-9-17-49(39)44-21-27-59-54(33-44)55-34-45(50-18-10-6-14-40(50)2)22-28-60(55)75(59)63-31-43(38-74)32-64(65(63)53-26-25-48(66(68,69)70)37-58(53)67(71,72)73)76-61-29-23-46(51-19-11-7-15-41(51)3)35-56(61)57-36-47(24-30-62(57)76)52-20-12-8-16-42(52)4/h5-37H,1-4H3
InChIKeyQIFRWPNTSDGFKG-UHFFFAOYSA-N
XLogP19.36
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.11
LogP ≤ 519.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134473623
3-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138498831
3,5-bis[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402067
4-[4-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(2-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499206
3,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 137392584
4-[2,4-bis(trifluoromethyl)phenyl]-3-[3-[9-[2-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-3-(2,7-dimethylcarbazol-9-yl)phenyl]-2,7-dimethylcarbazol-3-yl]-6-methylcarbazol-9-yl]-5-(3-methylcarbazol-9-yl)benzonitrile
CID 139402034
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 139402044
3,5-bis[2-(2-methylphenyl)carbazol-9-yl]-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386806
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 162609084
3,5-bis[3-(2-methylphenyl)carbazol-9-yl]-4-[2-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]benzonitrile
CID 146519828
3,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 153302790
3-[2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238208

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile (CID 138567372) is 3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile is Cc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C)ccc1n2-c1cc(C#N)cc(-n2c3ccc(-c4ccccc4C)cc3c3cc(-c4ccccc4C)ccc32)c1-c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is QIFRWPNTSDGFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H45F6N3/c1-39-13-5-9-17-49(39)44-21-27-59-54(33-44)55-34-45(50-18-10-6-14-40(50)2)22-28-60(55)75(59)63-31-43(38-74)32-64(65(63)53-26-25-48(66(68,69)70)37-58(53)67(71,72)73)76-61-29-23-46(51-19-11-7-15-41(51)3)35-56(61)57-36-47(24-30-62(57)76)52-20-12-8-16-42(52)4/h5-37H,1-4H3.
What are the key properties of 3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile?
3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 1006.11 g/mol, XLogP of 19.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 138567372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).