4,5-bis(2,7-ditert-butylcarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile

C55H56F3N3 — CID 134295751

IUPAC4,5-bis(2,7-ditert-butylcarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)cc2C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C55H56F3N3/c1-32-22-33(24-39(23-32)55(56,57)58)44-30-50(61-47-28-37(53(8,9)10)16-20-42(47)43-21-17-38(29-48(43)61)54(11,12)13)49(25-34(44)31-59)60-45-26-35(51(2,3)4)14-18-40(45)41-19-15-36(27-46(41)60)52(5,6)7/h14-30H,1-13H3
InChIKeyQJTPKULRRHOKJP-UHFFFAOYSA-N
MW816.07 g/mol
LogP15.94
Rot. Bonds3

About 4,5-bis(2,7-ditert-butylcarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile

4,5-bis(2,7-ditert-butylcarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 134295751) has the molecular formula C55H56F3N3 and a molecular weight of 816.07 g/mol. Its IUPAC name is 4,5-bis(2,7-ditert-butylcarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4,5-bis(2,7-ditert-butylcarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID134295751
Molecular FormulaC55H56F3N3
Molecular Weight816.07 g/mol
Exact Mass815.44
IUPAC Name4,5-bis(2,7-ditert-butylcarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)cc2C#N)cc(C(F)(F)F)c1
InChIInChI=1S/C55H56F3N3/c1-32-22-33(24-39(23-32)55(56,57)58)44-30-50(61-47-28-37(53(8,9)10)16-20-42(47)43-21-17-38(29-48(43)61)54(11,12)13)49(25-34(44)31-59)60-45-26-35(51(2,3)4)14-18-40(45)41-19-15-36(27-46(41)60)52(5,6)7/h14-30H,1-13H3
InChIKeyQJTPKULRRHOKJP-UHFFFAOYSA-N
XLogP15.94
TPSA33.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.07
LogP ≤ 515.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295590
2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287528
5-[2,7-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[2-[3,5-bis(trifluoromethyl)phenyl]-7-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile
CID 134302143
4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 134300623
4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427412
4,5-bis(2,7-dimethylcarbazol-9-yl)-2-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162610904
4-(3-cyano-5-methylphenyl)-2,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 162123792
2,5-bis(2-methylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295588
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287533
4,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155218065
2-[2,7-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-[3,5-bis(trifluoromethyl)phenyl]-7-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)benzonitrile
CID 134296340
4,5-bis[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 134300498

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(2,7-ditert-butylcarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 4,5-bis(2,7-ditert-butylcarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (CID 134295751) is 4,5-bis(2,7-ditert-butylcarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 4,5-bis(2,7-ditert-butylcarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 4,5-bis(2,7-ditert-butylcarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is Cc1cc(-c2cc(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)c(-n3c4cc(C(C)(C)C)ccc4c4ccc(C(C)(C)C)cc43)cc2C#N)cc(C(F)(F)F)c1.
What is the InChIKey of 4,5-bis(2,7-ditert-butylcarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is QJTPKULRRHOKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H56F3N3/c1-32-22-33(24-39(23-32)55(56,57)58)44-30-50(61-47-28-37(53(8,9)10)16-20-42(47)43-21-17-38(29-48(43)61)54(11,12)13)49(25-34(44)31-59)60-45-26-35(51(2,3)4)14-18-40(45)41-19-15-36(27-46(41)60)52(5,6)7/h14-30H,1-13H3.
What are the key properties of 4,5-bis(2,7-ditert-butylcarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
4,5-bis(2,7-ditert-butylcarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 816.07 g/mol, XLogP of 15.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(2,7-ditert-butylcarbazol-9-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 134295751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).