2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,4-dicarbonitrile

C48H42N4 — CID 134604326

IUPAC2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,4-dicarbonitrile
SMILESCc1cccc(C)c1-n1c2ccccc2c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c(-c3cc(C#N)ccc3C#N)c21
InChIInChI=1S/C48H42N4/c1-29-12-11-13-30(2)45(29)52-40-15-10-9-14-35(40)36-20-23-43(44(46(36)52)37-24-31(27-49)16-17-32(37)28-50)51-41-21-18-33(47(3,4)5)25-38(41)39-26-34(48(6,7)8)19-22-42(39)51/h9-26H,1-8H3
InChIKeyXJVDWMFMNCCNII-UHFFFAOYSA-N
MW674.89 g/mol
LogP12.50
Rot. Bonds3

About 2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,4-dicarbonitrile

2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,4-dicarbonitrile (PubChem CID 134604326) has the molecular formula C48H42N4 and a molecular weight of 674.89 g/mol. Its IUPAC name is 2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,4-dicarbonitrile
PubChem CID134604326
Molecular FormulaC48H42N4
Molecular Weight674.89 g/mol
Exact Mass674.34
IUPAC Name2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,4-dicarbonitrile
SMILESCc1cccc(C)c1-n1c2ccccc2c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c(-c3cc(C#N)ccc3C#N)c21
InChIInChI=1S/C48H42N4/c1-29-12-11-13-30(2)45(29)52-40-15-10-9-14-35(40)36-20-23-43(44(46(36)52)37-24-31(27-49)16-17-32(37)28-50)51-41-21-18-33(47(3,4)5)25-38(41)39-26-34(48(6,7)8)19-22-42(39)51/h9-26H,1-8H3
InChIKeyXJVDWMFMNCCNII-UHFFFAOYSA-N
XLogP12.50
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.89
LogP ≤ 512.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-3-isocyanobenzonitrile
CID 140877357
2-(2-carbazol-9-yl-9-phenylcarbazol-1-yl)benzene-1,4-dicarbonitrile
CID 134604282
1,3-bis(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazole-2-carbonitrile;5-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
CID 159858777
3-[3-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]-2-isocyanobenzonitrile;4-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]benzene-1,2-dicarbonitrile;3-[2-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-1-yl]-5-isocyanobenzonitrile
CID 159755123
3-[9-(2,6-dimethylphenyl)-2-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]benzene-1,2-dicarbonitrile
CID 134598309
4-[1-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]benzonitrile
CID 145345165
4-[3-(3,6-ditert-butylcarbazol-9-yl)-9-phenylcarbazol-4-yl]benzene-1,3-dicarbonitrile
CID 134604424
4,5-bis(2-tert-butylcarbazol-9-yl)-2-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 159441695
4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile
CID 168845296
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
9-[2-[2-(1-carbazol-9-ylcarbazol-9-yl)-3-cyanophenyl]phenyl]carbazole-3-carbonitrile
CID 154958136

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,4-dicarbonitrile?
The IUPAC name of 2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,4-dicarbonitrile (CID 134604326) is 2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,4-dicarbonitrile?
The canonical SMILES for 2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,4-dicarbonitrile is Cc1cccc(C)c1-n1c2ccccc2c2ccc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c(-c3cc(C#N)ccc3C#N)c21.
What is the InChIKey of 2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,4-dicarbonitrile?
The InChIKey is XJVDWMFMNCCNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N4/c1-29-12-11-13-30(2)45(29)52-40-15-10-9-14-35(40)36-20-23-43(44(46(36)52)37-24-31(27-49)16-17-32(37)28-50)51-41-21-18-33(47(3,4)5)25-38(41)39-26-34(48(6,7)8)19-22-42(39)51/h9-26H,1-8H3.
What are the key properties of 2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,4-dicarbonitrile?
2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,4-dicarbonitrile has a molecular weight of 674.89 g/mol, XLogP of 12.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,6-ditert-butylcarbazol-9-yl)-9-(2,6-dimethylphenyl)carbazol-1-yl]benzene-1,4-dicarbonitrile is sourced from PubChem (CID 134604326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).