4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile

C60H58N4 — CID 139559752

IUPAC4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)c(-c2ccccc2)c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-c1ccccc1
InChIInChI=1S/C60H58N4/c1-57(2,3)39-23-27-49-43(31-39)44-32-40(58(4,5)6)24-28-50(44)63(49)55-47(35-61)53(37-19-15-13-16-20-37)48(36-62)56(54(55)38-21-17-14-18-22-38)64-51-29-25-41(59(7,8)9)33-45(51)46-34-42(60(10,11)12)26-30-52(46)64/h13-34H,1-12H3
InChIKeyACDPMLBPZQVOKV-UHFFFAOYSA-N
MW835.15 g/mol
LogP16.15
Rot. Bonds4

About 4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile

4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile (PubChem CID 139559752) has the molecular formula C60H58N4 and a molecular weight of 835.15 g/mol. Its IUPAC name is 4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
PubChem CID139559752
Molecular FormulaC60H58N4
Molecular Weight835.15 g/mol
Exact Mass834.47
IUPAC Name4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)c(-c2ccccc2)c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-c1ccccc1
InChIInChI=1S/C60H58N4/c1-57(2,3)39-23-27-49-43(31-39)44-32-40(58(4,5)6)24-28-50(44)63(49)55-47(35-61)53(37-19-15-13-16-20-37)48(36-62)56(54(55)38-21-17-14-18-22-38)64-51-29-25-41(59(7,8)9)33-45(51)46-34-42(60(10,11)12)26-30-52(46)64/h13-34H,1-12H3
InChIKeyACDPMLBPZQVOKV-UHFFFAOYSA-N
XLogP16.15
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.15
LogP ≤ 516.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile
CID 137369191
2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 168845283
3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 155797997
5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 166806875
4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile
CID 168845296
3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
CID 137369312
2,4-bis(3,6-ditert-butylcarbazol-9-yl)-6-(2,7-diphenylcarbazol-9-yl)-5-isocyanobenzene-1,3-dicarbonitrile
CID 140704970
2-(3,6-ditert-butylcarbazol-9-yl)-3,5-diphenylbenzonitrile
CID 150303541
2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-pyrido[3,2-b]indol-5-ylphenyl)benzonitrile
CID 139507241
5-(4-tert-butylphenyl)-4,6-di(carbazol-9-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 146562377
4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile;4,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)-2-(3-phenylphenyl)benzene-1,3-dicarbonitrile;4,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)-2-triphenylen-2-ylbenzene-1,3-dicarbonitrile;2-carbazol-9-yl-5-(3,6-diphenylcarbazol-9-yl)-4,6-diphenylbenzene-1,3-dicarbonitrile;2-carbazol-9-yl-4,6-diphenyl-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile;2-carbazol-9-yl-4,6-diphenyl-5-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile;4,6-di(carbazol-9-yl)-2-phenylbenzene-1,3-dicarbonitrile
CID 165033348
4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
CID 146562295

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile (CID 139559752) is 4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)c(-c2ccccc2)c(C#N)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1-c1ccccc1.
What is the InChIKey of 4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile?
The InChIKey is ACDPMLBPZQVOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H58N4/c1-57(2,3)39-23-27-49-43(31-39)44-32-40(58(4,5)6)24-28-50(44)63(49)55-47(35-61)53(37-19-15-13-16-20-37)48(36-62)56(54(55)38-21-17-14-18-22-38)64-51-29-25-41(59(7,8)9)33-45(51)46-34-42(60(10,11)12)26-30-52(46)64/h13-34H,1-12H3.
What are the key properties of 4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile?
4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile has a molecular weight of 835.15 g/mol, XLogP of 16.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 139559752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).