2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2-methyl-4-pyridinyl)benzonitrile

C53H56N4 — CID 134292886

IUPAC2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2-methyl-4-pyridinyl)benzonitrile
SMILESCc1cc(-c2cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c(C#N)c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2)ccn1
InChIInChI=1S/C53H56N4/c1-32-24-33(22-23-55-32)34-25-48(56-44-18-14-35(50(2,3)4)27-39(44)40-28-36(51(5,6)7)15-19-45(40)56)43(31-54)49(26-34)57-46-20-16-37(52(8,9)10)29-41(46)42-30-38(53(11,12)13)17-21-47(42)57/h14-30H,1-13H3
InChIKeyMBXRRMIRVSBILV-UHFFFAOYSA-N
MW749.06 g/mol
LogP14.31
Rot. Bonds3

About 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2-methyl-4-pyridinyl)benzonitrile

2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2-methyl-4-pyridinyl)benzonitrile (PubChem CID 134292886) has the molecular formula C53H56N4 and a molecular weight of 749.06 g/mol. Its IUPAC name is 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2-methyl-4-pyridinyl)benzonitrile.

Molecular Properties

Compound Name2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2-methyl-4-pyridinyl)benzonitrile
PubChem CID134292886
Molecular FormulaC53H56N4
Molecular Weight749.06 g/mol
Exact Mass748.45
IUPAC Name2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2-methyl-4-pyridinyl)benzonitrile
SMILESCc1cc(-c2cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c(C#N)c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2)ccn1
InChIInChI=1S/C53H56N4/c1-32-24-33(22-23-55-32)34-25-48(56-44-18-14-35(50(2,3)4)27-39(44)40-28-36(51(5,6)7)15-19-45(40)56)43(31-54)49(26-34)57-46-20-16-37(52(8,9)10)29-41(46)42-30-38(53(11,12)13)17-21-47(42)57/h14-30H,1-13H3
InChIKeyMBXRRMIRVSBILV-UHFFFAOYSA-N
XLogP14.31
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.06
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292888
2,6-bis[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-(2-methyl-4-pyridinyl)benzonitrile
CID 134293052
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 134287557
2,6-bis[3-(2-methylphenyl)carbazol-9-yl]-4-(2-methyl-4-pyridinyl)benzonitrile
CID 134292730
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
2,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292650
2,6-bis(3-tert-butylcarbazol-9-yl)-4-[2-(trifluoromethyl)phenyl]benzonitrile
CID 137386438
2,6-bis[3-(trifluoromethyl)carbazol-9-yl]-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 162571728
2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 168845283
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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2-methyl-4-pyridinyl)benzonitrile?
The IUPAC name of 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2-methyl-4-pyridinyl)benzonitrile (CID 134292886) is 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2-methyl-4-pyridinyl)benzonitrile.
What is the SMILES notation for 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2-methyl-4-pyridinyl)benzonitrile?
The canonical SMILES for 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2-methyl-4-pyridinyl)benzonitrile is Cc1cc(-c2cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c(C#N)c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2)ccn1.
What is the InChIKey of 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2-methyl-4-pyridinyl)benzonitrile?
The InChIKey is MBXRRMIRVSBILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56N4/c1-32-24-33(22-23-55-32)34-25-48(56-44-18-14-35(50(2,3)4)27-39(44)40-28-36(51(5,6)7)15-19-45(40)56)43(31-54)49(26-34)57-46-20-16-37(52(8,9)10)29-41(46)42-30-38(53(11,12)13)17-21-47(42)57/h14-30H,1-13H3.
What are the key properties of 2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2-methyl-4-pyridinyl)benzonitrile?
2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-(2-methyl-4-pyridinyl)benzonitrile has a molecular weight of 749.06 g/mol, XLogP of 14.31, 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-(2-methyl-4-pyridinyl)benzonitrile is sourced from PubChem (CID 134292886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).