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

C67H45F6N3 — CID 139402067

IUPAC3,5-bis[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C)c4)ccc2n3-c2cc(C#N)cc(-n3c4ccc(-c5cccc(C)c5)cc4c4cc(-c5cccc(C)c5)ccc43)c2-c2ccc(C(F)(F)F)cc2C(F)(F)F)c1
InChIInChI=1S/C67H45F6N3/c1-39-9-5-13-44(27-39)48-17-23-59-54(33-48)55-34-49(45-14-6-10-40(2)28-45)18-24-60(55)75(59)63-31-43(38-74)32-64(65(63)53-22-21-52(66(68,69)70)37-58(53)67(71,72)73)76-61-25-19-50(46-15-7-11-41(3)29-46)35-56(61)57-36-51(20-26-62(57)76)47-16-8-12-42(4)30-47/h5-37H,1-4H3
InChIKeyDGXNOKOPTNNVRB-UHFFFAOYSA-N
MW1006.11 g/mol
LogP19.36
Rot. Bonds7

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

3,5-bis[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile (PubChem CID 139402067) has the molecular formula C67H45F6N3 and a molecular weight of 1006.11 g/mol. Its IUPAC name is 3,5-bis[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3,5-bis[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
PubChem CID139402067
Molecular FormulaC67H45F6N3
Molecular Weight1006.11 g/mol
Exact Mass1005.35
IUPAC Name3,5-bis[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C)c4)ccc2n3-c2cc(C#N)cc(-n3c4ccc(-c5cccc(C)c5)cc4c4cc(-c5cccc(C)c5)ccc43)c2-c2ccc(C(F)(F)F)cc2C(F)(F)F)c1
InChIInChI=1S/C67H45F6N3/c1-39-9-5-13-44(27-39)48-17-23-59-54(33-48)55-34-49(45-14-6-10-40(2)28-45)18-24-60(55)75(59)63-31-43(38-74)32-64(65(63)53-22-21-52(66(68,69)70)37-58(53)67(71,72)73)76-61-25-19-50(46-15-7-11-41(3)29-46)35-56(61)57-36-51(20-26-62(57)76)47-16-8-12-42(4)30-47/h5-37H,1-4H3
InChIKeyDGXNOKOPTNNVRB-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

3,5-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 138567372
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 147689508
3,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2,6-bis(trifluoromethyl)phenyl]benzonitrile
CID 137392584
3,5-bis[3,6-bis(4-methylphenyl)carbazol-9-yl]-4-[2,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 137392783
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 139402044
3-[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3-methylphenyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
CID 139525972
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
3-[2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238208
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134473623
3-[2,6-bis[3-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(trifluoromethyl)phenyl]benzonitrile
CID 146238200
4-[2-cyano-4-(trifluoromethyl)phenyl]-3,5-bis(3-phenylcarbazol-9-yl)benzonitrile
CID 153302899
2,6-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 146237920

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3,5-bis[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile (CID 139402067) is 3,5-bis[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3,5-bis[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3,5-bis[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile is Cc1cccc(-c2ccc3c(c2)c2cc(-c4cccc(C)c4)ccc2n3-c2cc(C#N)cc(-n3c4ccc(-c5cccc(C)c5)cc4c4cc(-c5cccc(C)c5)ccc43)c2-c2ccc(C(F)(F)F)cc2C(F)(F)F)c1.
What is the InChIKey of 3,5-bis[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is DGXNOKOPTNNVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H45F6N3/c1-39-9-5-13-44(27-39)48-17-23-59-54(33-48)55-34-49(45-14-6-10-40(2)28-45)18-24-60(55)75(59)63-31-43(38-74)32-64(65(63)53-22-21-52(66(68,69)70)37-58(53)67(71,72)73)76-61-25-19-50(46-15-7-11-41(3)29-46)35-56(61)57-36-51(20-26-62(57)76)47-16-8-12-42(4)30-47/h5-37H,1-4H3.
What are the key properties of 3,5-bis[3,6-bis(3-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile?
3,5-bis[3,6-bis(3-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(3-methylphenyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 139402067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).