2-(3-tert-butyl-6-phenylcarbazol-9-yl)-5-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile

C54H38N4 — CID 118927648

IUPAC2-(3-tert-butyl-6-phenylcarbazol-9-yl)-5-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1c(C#N)cc(-c2ccc3c4cc(-c5ccccc5)ccc4n(-c4ccccc4)c3c2)cc1C#N
InChIInChI=1S/C54H38N4/c1-54(2,3)43-22-26-51-48(32-43)47-30-38(36-15-9-5-10-16-36)21-25-50(47)58(51)53-41(33-55)27-40(28-42(53)34-56)39-19-23-45-46-29-37(35-13-7-4-8-14-35)20-24-49(46)57(52(45)31-39)44-17-11-6-12-18-44/h4-32H,1-3H3
InChIKeyRGDTZJPPGQAZDJ-UHFFFAOYSA-N
MW742.93 g/mol
LogP13.92
Rot. Bonds5

About 2-(3-tert-butyl-6-phenylcarbazol-9-yl)-5-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile

2-(3-tert-butyl-6-phenylcarbazol-9-yl)-5-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile (PubChem CID 118927648) has the molecular formula C54H38N4 and a molecular weight of 742.93 g/mol. Its IUPAC name is 2-(3-tert-butyl-6-phenylcarbazol-9-yl)-5-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-(3-tert-butyl-6-phenylcarbazol-9-yl)-5-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile
PubChem CID118927648
Molecular FormulaC54H38N4
Molecular Weight742.93 g/mol
Exact Mass742.31
IUPAC Name2-(3-tert-butyl-6-phenylcarbazol-9-yl)-5-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1c(C#N)cc(-c2ccc3c4cc(-c5ccccc5)ccc4n(-c4ccccc4)c3c2)cc1C#N
InChIInChI=1S/C54H38N4/c1-54(2,3)43-22-26-51-48(32-43)47-30-38(36-15-9-5-10-16-36)21-25-50(47)58(51)53-41(33-55)27-40(28-42(53)34-56)39-19-23-45-46-29-37(35-13-7-4-8-14-35)20-24-49(46)57(52(45)31-39)44-17-11-6-12-18-44/h4-32H,1-3H3
InChIKeyRGDTZJPPGQAZDJ-UHFFFAOYSA-N
XLogP13.92
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.93
LogP ≤ 513.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-tert-butyl-5-(6-tert-butyl-9-phenylcarbazol-2-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 122418240
2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile
CID 150303541
2-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile
CID 155357795
4-[3-(6,9-diphenylcarbazol-2-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile
CID 122418234
6-(7,9-diphenylcarbazol-3-yl)-2,9-diphenylcarbazole
CID 121262585
3-tert-butyl-6-[4-[4-(2,6-ditert-butyl-10-phenylanthracen-9-yl)phenyl]phenyl]-9-phenylcarbazole;3-tert-butyl-6-[4-[4-[2,6-ditert-butyl-10-[4-(4-phenylphenyl)phenyl]anthracen-9-yl]phenyl]phenyl]-9-phenylcarbazole
CID 161415057
2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile
CID 140704970
2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 168845283
9-phenyl-2-[3-phenyl-5-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 129225606
2-tert-butyl-9-phenylcarbazole;3-tert-butyl-9-phenylcarbazole;3-tert-butyl-9-(9-phenylcarbazol-3-yl)carbazole;9-(4-tert-butylphenyl)-3-carbazol-9-ylcarbazole;3-tert-butyl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 159742903
9-[4-(4-tert-butylphenyl)phenyl]-2-(4-methylphenyl)-6-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 170073064
2-(6,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3,9-diphenyl-6-(9-phenylcarbazol-2-yl)carbazole;9-phenyl-3-(9-phenylcarbazol-2-yl)-6-(4-phenylphenyl)carbazole
CID 161163873

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-6-phenylcarbazol-9-yl)-5-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-(3-tert-butyl-6-phenylcarbazol-9-yl)-5-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile (CID 118927648) is 2-(3-tert-butyl-6-phenylcarbazol-9-yl)-5-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-(3-tert-butyl-6-phenylcarbazol-9-yl)-5-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-(3-tert-butyl-6-phenylcarbazol-9-yl)-5-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile is CC(C)(C)c1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1c(C#N)cc(-c2ccc3c4cc(-c5ccccc5)ccc4n(-c4ccccc4)c3c2)cc1C#N.
What is the InChIKey of 2-(3-tert-butyl-6-phenylcarbazol-9-yl)-5-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile?
The InChIKey is RGDTZJPPGQAZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N4/c1-54(2,3)43-22-26-51-48(32-43)47-30-38(36-15-9-5-10-16-36)21-25-50(47)58(51)53-41(33-55)27-40(28-42(53)34-56)39-19-23-45-46-29-37(35-13-7-4-8-14-35)20-24-49(46)57(52(45)31-39)44-17-11-6-12-18-44/h4-32H,1-3H3.
What are the key properties of 2-(3-tert-butyl-6-phenylcarbazol-9-yl)-5-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile?
2-(3-tert-butyl-6-phenylcarbazol-9-yl)-5-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile has a molecular weight of 742.93 g/mol, XLogP of 13.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-6-phenylcarbazol-9-yl)-5-(6,9-diphenylcarbazol-2-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 118927648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).