2,5-bis(2-tert-butylcarbazol-9-yl)-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile

C45H41N5 — CID 155217500

IUPAC2,5-bis(2-tert-butylcarbazol-9-yl)-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
SMILESCc1cc(C)nc(-c2cc(-n3c4ccccc4c4ccc(C(C)(C)C)cc43)c(C#N)cc2-n2c3ccccc3c3ccc(C(C)(C)C)cc32)n1
InChIInChI=1S/C45H41N5/c1-27-21-28(2)48-43(47-27)36-25-39(49-37-15-11-9-13-32(37)34-19-17-30(23-41(34)49)44(3,4)5)29(26-46)22-40(36)50-38-16-12-10-14-33(38)35-20-18-31(24-42(35)50)45(6,7)8/h9-25H,1-8H3
InChIKeyWSXSHMCHFHKXLM-UHFFFAOYSA-N
MW651.86 g/mol
LogP11.42
Rot. Bonds3

About 2,5-bis(2-tert-butylcarbazol-9-yl)-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile

2,5-bis(2-tert-butylcarbazol-9-yl)-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile (PubChem CID 155217500) has the molecular formula C45H41N5 and a molecular weight of 651.86 g/mol. Its IUPAC name is 2,5-bis(2-tert-butylcarbazol-9-yl)-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile.

Molecular Properties

Compound Name2,5-bis(2-tert-butylcarbazol-9-yl)-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
PubChem CID155217500
Molecular FormulaC45H41N5
Molecular Weight651.86 g/mol
Exact Mass651.34
IUPAC Name2,5-bis(2-tert-butylcarbazol-9-yl)-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
SMILESCc1cc(C)nc(-c2cc(-n3c4ccccc4c4ccc(C(C)(C)C)cc43)c(C#N)cc2-n2c3ccccc3c3ccc(C(C)(C)C)cc32)n1
InChIInChI=1S/C45H41N5/c1-27-21-28(2)48-43(47-27)36-25-39(49-37-15-11-9-13-32(37)34-19-17-30(23-41(34)49)44(3,4)5)29(26-46)22-40(36)50-38-16-12-10-14-33(38)35-20-18-31(24-42(35)50)45(6,7)8/h9-25H,1-8H3
InChIKeyWSXSHMCHFHKXLM-UHFFFAOYSA-N
XLogP11.42
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.86
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-bis(2,7-ditert-butylcarbazol-9-yl)-4-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 138728920
4-(4,6-dimethylpyrimidin-2-yl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 158411914
2,5-bis(3-tert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292536
2-(2-tert-butylcarbazol-9-yl)-4-[3-(2-tert-butylcarbazol-9-yl)-4-cyanophenyl]benzonitrile
CID 138736013
5-[9-[4-[2,7-bis(3,5-dicyanophenyl)carbazol-9-yl]-2-cyano-5-(4,6-dimethylpyrimidin-2-yl)phenyl]-7-(3,5-dicyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 155217506
5-carbazol-9-yl-2-(3-cyanophenyl)-4-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 155646850
4,5-bis(2-tert-butylcarbazol-9-yl)-2-(3-cyanophenyl)benzonitrile
CID 146238034
2,5-bis(3-tert-butylcarbazol-9-yl)-4-(2,6-diphenyl-4-pyridinyl)benzonitrile
CID 134292760
4-(3-cyano-5-methylphenyl)-2,5-bis(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 162123792
2-[3,5-bis(2-tert-butylcarbazol-9-yl)-4-pyridinyl]benzonitrile
CID 146544402
4-pyridin-4-yl-2,5-bis[2-(trifluoromethyl)carbazol-9-yl]benzonitrile
CID 134292666
4-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-ditert-butylcarbazol-9-yl)-5-(2,7-ditert-butylcarbazol-9-yl)benzonitrile
CID 134300623

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-tert-butylcarbazol-9-yl)-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile?
The IUPAC name of 2,5-bis(2-tert-butylcarbazol-9-yl)-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile (CID 155217500) is 2,5-bis(2-tert-butylcarbazol-9-yl)-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile.
What is the SMILES notation for 2,5-bis(2-tert-butylcarbazol-9-yl)-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile?
The canonical SMILES for 2,5-bis(2-tert-butylcarbazol-9-yl)-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile is Cc1cc(C)nc(-c2cc(-n3c4ccccc4c4ccc(C(C)(C)C)cc43)c(C#N)cc2-n2c3ccccc3c3ccc(C(C)(C)C)cc32)n1.
What is the InChIKey of 2,5-bis(2-tert-butylcarbazol-9-yl)-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile?
The InChIKey is WSXSHMCHFHKXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N5/c1-27-21-28(2)48-43(47-27)36-25-39(49-37-15-11-9-13-32(37)34-19-17-30(23-41(34)49)44(3,4)5)29(26-46)22-40(36)50-38-16-12-10-14-33(38)35-20-18-31(24-42(35)50)45(6,7)8/h9-25H,1-8H3.
What are the key properties of 2,5-bis(2-tert-butylcarbazol-9-yl)-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile?
2,5-bis(2-tert-butylcarbazol-9-yl)-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile has a molecular weight of 651.86 g/mol, XLogP of 11.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-tert-butylcarbazol-9-yl)-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 155217500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).