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

C61H57F6N3 — CID 138498905

IUPAC2-[2-[2,4-bis(trifluoromethyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-(3,6-ditert-butylcarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(C#N)c1-c1c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cccc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C61H57F6N3/c1-56(2,3)36-20-25-48-43(29-36)44-30-37(57(4,5)6)21-26-49(44)69(48)52-17-13-15-35(34-68)54(52)55-42(41-24-19-40(60(62,63)64)33-47(41)61(65,66)67)16-14-18-53(55)70-50-27-22-38(58(7,8)9)31-45(50)46-32-39(59(10,11)12)23-28-51(46)70/h13-33H,1-12H3
InChIKeyBSDOKMIGMNASMH-UHFFFAOYSA-N
MW946.14 g/mol
LogP18.31
Rot. Bonds4

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

2-[2-[2,4-bis(trifluoromethyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-(3,6-ditert-butylcarbazol-9-yl)benzonitrile (PubChem CID 138498905) has the molecular formula C61H57F6N3 and a molecular weight of 946.14 g/mol. Its IUPAC name is 2-[2-[2,4-bis(trifluoromethyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-(3,6-ditert-butylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name2-[2-[2,4-bis(trifluoromethyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-(3,6-ditert-butylcarbazol-9-yl)benzonitrile
PubChem CID138498905
Molecular FormulaC61H57F6N3
Molecular Weight946.14 g/mol
Exact Mass945.45
IUPAC Name2-[2-[2,4-bis(trifluoromethyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-(3,6-ditert-butylcarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(C#N)c1-c1c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cccc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C61H57F6N3/c1-56(2,3)36-20-25-48-43(29-36)44-30-37(57(4,5)6)21-26-49(44)69(48)52-17-13-15-35(34-68)54(52)55-42(41-24-19-40(60(62,63)64)33-47(41)61(65,66)67)16-14-18-53(55)70-50-27-22-38(58(7,8)9)31-45(50)46-32-39(59(10,11)12)23-28-51(46)70/h13-33H,1-12H3
InChIKeyBSDOKMIGMNASMH-UHFFFAOYSA-N
XLogP18.31
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.14
LogP ≤ 518.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-6-[2,6-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499837
3-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-cyano-4-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 148740453
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 139402044
3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-pyridinyl]benzonitrile
CID 142495144
2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-3-[2-[3,6-bis(trifluoromethyl)carbazol-9-yl]-5-(trifluoromethyl)phenyl]benzonitrile
CID 139525947
9-[5-[2,4-bis(trifluoromethyl)phenyl]-2-cyano-4-(3,6-dicyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 134473609
2,6-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-[2,4-bis(trifluoromethyl)phenyl]benzonitrile
CID 139402103
4-[2,4-bis(trifluoromethyl)phenyl]-3,5-bis[3-(2-cyanophenyl)carbazol-9-yl]benzonitrile
CID 134473623
2-[2-[2,6-bis(trifluoromethyl)phenyl]-6-[3-(3-methylphenyl)carbazol-9-yl]phenyl]-3-[3-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 138499994
2-[3,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 153248796
4-[2-cyano-6-(trifluoromethyl)phenyl]-2,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 137382226
9-[4-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 134473582

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,4-bis(trifluoromethyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
The IUPAC name of 2-[2-[2,4-bis(trifluoromethyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-(3,6-ditert-butylcarbazol-9-yl)benzonitrile (CID 138498905) is 2-[2-[2,4-bis(trifluoromethyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-(3,6-ditert-butylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 2-[2-[2,4-bis(trifluoromethyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 2-[2-[2,4-bis(trifluoromethyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-(3,6-ditert-butylcarbazol-9-yl)benzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccc(C#N)c1-c1c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)cccc1-n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 2-[2-[2,4-bis(trifluoromethyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
The InChIKey is BSDOKMIGMNASMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H57F6N3/c1-56(2,3)36-20-25-48-43(29-36)44-30-37(57(4,5)6)21-26-49(44)69(48)52-17-13-15-35(34-68)54(52)55-42(41-24-19-40(60(62,63)64)33-47(41)61(65,66)67)16-14-18-53(55)70-50-27-22-38(58(7,8)9)31-45(50)46-32-39(59(10,11)12)23-28-51(46)70/h13-33H,1-12H3.
What are the key properties of 2-[2-[2,4-bis(trifluoromethyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-(3,6-ditert-butylcarbazol-9-yl)benzonitrile?
2-[2-[2,4-bis(trifluoromethyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-(3,6-ditert-butylcarbazol-9-yl)benzonitrile has a molecular weight of 946.14 g/mol, XLogP of 18.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,4-bis(trifluoromethyl)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenyl]-3-(3,6-ditert-butylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 138498905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).