2-(4-cyano-2-fluorophenyl)-4,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile

C54H53FN4 — CID 153302979

IUPAC2-(4-cyano-2-fluorophenyl)-4,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3cc(C#N)c(-c4ccc(C#N)cc4F)cc3-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2c1
InChIInChI=1S/C54H53FN4/c1-51(2,3)34-14-19-39-40-20-15-35(52(4,5)6)26-46(40)58(45(39)25-34)49-24-33(31-57)43(38-18-13-32(30-56)23-44(38)55)29-50(49)59-47-27-36(53(7,8)9)16-21-41(47)42-22-17-37(28-48(42)59)54(10,11)12/h13-29H,1-12H3
InChIKeyLFOFVOMOUIFXQP-UHFFFAOYSA-N
MW777.04 g/mol
LogP14.62
Rot. Bonds3

About 2-(4-cyano-2-fluorophenyl)-4,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile

2-(4-cyano-2-fluorophenyl)-4,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile (PubChem CID 153302979) has the molecular formula C54H53FN4 and a molecular weight of 777.04 g/mol. Its IUPAC name is 2-(4-cyano-2-fluorophenyl)-4,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name2-(4-cyano-2-fluorophenyl)-4,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile
PubChem CID153302979
Molecular FormulaC54H53FN4
Molecular Weight777.04 g/mol
Exact Mass776.43
IUPAC Name2-(4-cyano-2-fluorophenyl)-4,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile
SMILESCC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3cc(C#N)c(-c4ccc(C#N)cc4F)cc3-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2c1
InChIInChI=1S/C54H53FN4/c1-51(2,3)34-14-19-39-40-20-15-35(52(4,5)6)26-46(40)58(45(39)25-34)49-24-33(31-57)43(38-18-13-32(30-56)23-44(38)55)29-50(49)59-47-27-36(53(7,8)9)16-21-41(47)42-22-17-37(28-48(42)59)54(10,11)12/h13-29H,1-12H3
InChIKeyLFOFVOMOUIFXQP-UHFFFAOYSA-N
XLogP14.62
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.04
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-cyano-2-fluorophenyl)-4,5-bis(2-methylcarbazol-9-yl)benzonitrile
CID 153303201
4,5-bis(2-tert-butylcarbazol-9-yl)-2-(3-cyanophenyl)benzonitrile
CID 146238034
5-carbazol-9-yl-2-(3-cyanophenyl)-4-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 155646850
4-[9-[2-[2,7-bis(2,4-dicyanophenyl)carbazol-9-yl]-5-cyano-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-7-(2,4-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134473750
4,5-bis(2,7-ditert-butylcarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295751
2,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 138728920
4-(3-cyano-5-methylphenyl)-2,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 162123792
4-[4-cyano-2-(trifluoromethyl)phenyl]-2,6-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 153302970
9-[4-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-2-(3-cyanocarbazol-9-yl)phenyl]carbazole-3-carbonitrile
CID 134473582
2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 134473580
3,5-bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-[2-cyano-4-(trifluoromethyl)phenyl]benzonitrile
CID 162609082
4,5-bis(2-tert-butylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 159441695

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-fluorophenyl)-4,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile?
The IUPAC name of 2-(4-cyano-2-fluorophenyl)-4,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile (CID 153302979) is 2-(4-cyano-2-fluorophenyl)-4,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 2-(4-cyano-2-fluorophenyl)-4,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 2-(4-cyano-2-fluorophenyl)-4,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile is CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3cc(C#N)c(-c4ccc(C#N)cc4F)cc3-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c2c1.
What is the InChIKey of 2-(4-cyano-2-fluorophenyl)-4,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile?
The InChIKey is LFOFVOMOUIFXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H53FN4/c1-51(2,3)34-14-19-39-40-20-15-35(52(4,5)6)26-46(40)58(45(39)25-34)49-24-33(31-57)43(38-18-13-32(30-56)23-44(38)55)29-50(49)59-47-27-36(53(7,8)9)16-21-41(47)42-22-17-37(28-48(42)59)54(10,11)12/h13-29H,1-12H3.
What are the key properties of 2-(4-cyano-2-fluorophenyl)-4,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile?
2-(4-cyano-2-fluorophenyl)-4,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile has a molecular weight of 777.04 g/mol, XLogP of 14.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-fluorophenyl)-4,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 153302979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).