2,5-dicyclohexyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile

C60H72N4 — CID 139549970

IUPAC2,5-dicyclohexyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1c(n2-c2c(C#N)c(C3CCCCC3)c(C#N)c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2C2CCCCC2)C=CC(C(C)(C)C)C1
InChIInChI=1S/C60H72N4/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/h23-33,37-38,42H,13-22,34H2,1-12H3
InChIKeyAHUWEMCNPYDRDJ-UHFFFAOYSA-N
MW849.26 g/mol
LogP16.69
Rot. Bonds4

About 2,5-dicyclohexyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile

2,5-dicyclohexyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile (PubChem CID 139549970) has the molecular formula C60H72N4 and a molecular weight of 849.26 g/mol. Its IUPAC name is 2,5-dicyclohexyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,5-dicyclohexyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
PubChem CID139549970
Molecular FormulaC60H72N4
Molecular Weight849.26 g/mol
Exact Mass848.58
IUPAC Name2,5-dicyclohexyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1c(n2-c2c(C#N)c(C3CCCCC3)c(C#N)c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2C2CCCCC2)C=CC(C(C)(C)C)C1
InChIInChI=1S/C60H72N4/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/h23-33,37-38,42H,13-22,34H2,1-12H3
InChIKeyAHUWEMCNPYDRDJ-UHFFFAOYSA-N
XLogP16.69
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.26
LogP ≤ 516.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclohexyl-4,6-bis(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 139550446
2-(3,6-ditert-butylcarbazol-9-yl)-3-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)dibenzofuran-1-carbonitrile
CID 163488259
3,6-ditert-butyl-9-[5-[[6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)-3-pyridinyl]sulfonyl]-2-pyridinyl]carbazole
CID 153353478
3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 155797997
4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 139559752
5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 166806875
2-(3,6-ditert-butylcarbazol-9-yl)-4,6-dipropylbenzene-1,3,5-tricarbonitrile
CID 121407193
2,6-di(carbazol-9-yl)-3,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-phenylbenzonitrile
CID 137369191
4-[5-(4-cyanophenyl)-2,4-dicyclohexyl-3,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile
CID 139553206
4-(3-tert-butylphenyl)-2-carbazol-9-yl-6-(3,4-dihydrocarbazol-9-yl)-5-(3,6-diphenylcarbazol-9-yl)-3-(3,6-diphenyl-3,4-dihydrocarbazol-9-yl)benzonitrile
CID 166874656
3,6-ditert-butyl-4,9-dihydro-3H-carbazole
CID 70986017
2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 168845283

Frequently Asked Questions

What is the IUPAC name of 2,5-dicyclohexyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2,5-dicyclohexyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile (CID 139549970) is 2,5-dicyclohexyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,5-dicyclohexyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2,5-dicyclohexyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile is CC(C)(C)c1ccc2c(c1)c1c(n2-c2c(C#N)c(C3CCCCC3)c(C#N)c(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2C2CCCCC2)C=CC(C(C)(C)C)C1.
What is the InChIKey of 2,5-dicyclohexyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile?
The InChIKey is AHUWEMCNPYDRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72N4/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/h23-33,37-38,42H,13-22,34H2,1-12H3.
What are the key properties of 2,5-dicyclohexyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile?
2,5-dicyclohexyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile has a molecular weight of 849.26 g/mol, XLogP of 16.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dicyclohexyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 139549970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).