3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile

C61H60F3N3 — CID 157240447

IUPAC3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile
SMILESCc1cc(-c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c(-c3ccc(C#N)cc3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C61H60F3N3/c1-36-26-39(29-44(27-36)61(62,63)64)38-15-21-51(66-52-22-16-40(57(2,3)4)31-47(52)48-32-41(58(5,6)7)17-23-53(48)66)46(30-38)45-20-14-37(35-65)28-56(45)67-54-24-18-42(59(8,9)10)33-49(54)50-34-43(60(11,12)13)19-25-55(50)67/h14-34H,1-13H3
InChIKeyAVDMVTMFDXBXQX-UHFFFAOYSA-N
MW892.17 g/mol
LogP17.60
Rot. Bonds4

About 3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile

3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile (PubChem CID 157240447) has the molecular formula C61H60F3N3 and a molecular weight of 892.17 g/mol. Its IUPAC name is 3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile
PubChem CID157240447
Molecular FormulaC61H60F3N3
Molecular Weight892.17 g/mol
Exact Mass891.47
IUPAC Name3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile
SMILESCc1cc(-c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c(-c3ccc(C#N)cc3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C61H60F3N3/c1-36-26-39(29-44(27-36)61(62,63)64)38-15-21-51(66-52-22-16-40(57(2,3)4)31-47(52)48-32-41(58(5,6)7)17-23-53(48)66)46(30-38)45-20-14-37(35-65)28-56(45)67-54-24-18-42(59(8,9)10)33-49(54)50-34-43(60(11,12)13)19-25-55(50)67/h14-34H,1-13H3
InChIKeyAVDMVTMFDXBXQX-UHFFFAOYSA-N
XLogP17.60
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.17
LogP ≤ 517.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 160546418
4-[4-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]phenyl]-3-methylbenzonitrile
CID 161491173
3-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(3-tert-butylcarbazol-9-yl)phenyl]-4-(3-tert-butylcarbazol-9-yl)benzonitrile
CID 138499668
3-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 159305771
3-[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2,4-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499143
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
3-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 159719809
5-[9-[4-[3,5-bis(trifluoromethyl)phenyl]-2-[4-cyano-2-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138499701
3-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499580
4-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499958
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
3-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499309

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The IUPAC name of 3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile (CID 157240447) is 3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile is Cc1cc(-c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c(-c3ccc(C#N)cc3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile?
The InChIKey is AVDMVTMFDXBXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H60F3N3/c1-36-26-39(29-44(27-36)61(62,63)64)38-15-21-51(66-52-22-16-40(57(2,3)4)31-47(52)48-32-41(58(5,6)7)17-23-53(48)66)46(30-38)45-20-14-37(35-65)28-56(45)67-54-24-18-42(59(8,9)10)33-49(54)50-34-43(60(11,12)13)19-25-55(50)67/h14-34H,1-13H3.
What are the key properties of 3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile?
3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile has a molecular weight of 892.17 g/mol, XLogP of 17.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 157240447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).