2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile

C52H54N4 — CID 134292888

IUPAC2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2ccncc2)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1C#N
InChIInChI=1S/C52H54N4/c1-49(2,3)34-13-17-43-38(27-34)39-28-35(50(4,5)6)14-18-44(39)55(43)47-25-33(32-21-23-54-24-22-32)26-48(42(47)31-53)56-45-19-15-36(51(7,8)9)29-40(45)41-30-37(52(10,11)12)16-20-46(41)56/h13-30H,1-12H3
InChIKeyBWMUMWMERHOZSV-UHFFFAOYSA-N
MW735.03 g/mol
LogP14.00
Rot. Bonds3

About 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile

2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile (PubChem CID 134292888) has the molecular formula C52H54N4 and a molecular weight of 735.03 g/mol. Its IUPAC name is 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile.

Molecular Properties

Compound Name2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
PubChem CID134292888
Molecular FormulaC52H54N4
Molecular Weight735.03 g/mol
Exact Mass734.43
IUPAC Name2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2ccncc2)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1C#N
InChIInChI=1S/C52H54N4/c1-49(2,3)34-13-17-43-38(27-34)39-28-35(50(4,5)6)14-18-44(39)55(43)47-25-33(32-21-23-54-24-22-32)26-48(42(47)31-53)56-45-19-15-36(51(7,8)9)29-40(45)41-30-37(52(10,11)12)16-20-46(41)56/h13-30H,1-12H3
InChIKeyBWMUMWMERHOZSV-UHFFFAOYSA-N
XLogP14.00
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.03
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2-methyl-4-pyridinyl)benzonitrile
CID 134292886
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287557
2,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292650
2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292536
2,6-bis[3-(4-cyanophenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134301953
4-(3,6-ditert-butylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile
CID 138565463
2,6-bis(2-methylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292741
4-pyridin-4-yl-2,6-bis[3-(2,4,6-trimethylphenyl)carbazol-9-yl]benzonitrile
CID 134292587
2,6-bis(3-tert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 134295573
4-bromo-2-(3,6-ditert-butylcarbazol-9-yl)-6-fluorobenzonitrile
CID 154621448
2,6-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134296278
3,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134296232

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile?
The IUPAC name of 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile (CID 134292888) is 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile.
What is the SMILES notation for 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile?
The canonical SMILES for 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2ccncc2)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1C#N.
What is the InChIKey of 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile?
The InChIKey is BWMUMWMERHOZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54N4/c1-49(2,3)34-13-17-43-38(27-34)39-28-35(50(4,5)6)14-18-44(39)55(43)47-25-33(32-21-23-54-24-22-32)26-48(42(47)31-53)56-45-19-15-36(51(7,8)9)29-40(45)41-30-37(52(10,11)12)16-20-46(41)56/h13-30H,1-12H3.
What are the key properties of 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile?
2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile has a molecular weight of 735.03 g/mol, XLogP of 14.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 134292888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).