4-[5-(4-cyanophenyl)-2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile

C60H58N4 — CID 166831232

IUPAC4-[5-(4-cyanophenyl)-2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-c2ccc(C#N)cc2)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C60H58N4/c1-57(2,3)41-21-25-51-47(29-41)48-30-42(58(4,5)6)22-26-52(48)63(51)55-34-56(46(40-19-15-38(36-62)16-20-40)33-45(55)39-17-13-37(35-61)14-18-39)64-53-27-23-43(59(7,8)9)31-49(53)50-32-44(60(10,11)12)24-28-54(50)64/h13-34H,1-12H3
InChIKeyYIUDGQMOCCNFIX-UHFFFAOYSA-N
MW835.15 g/mol
LogP16.15
Rot. Bonds4

About 4-[5-(4-cyanophenyl)-2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile

4-[5-(4-cyanophenyl)-2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile (PubChem CID 166831232) has the molecular formula C60H58N4 and a molecular weight of 835.15 g/mol. Its IUPAC name is 4-[5-(4-cyanophenyl)-2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-cyanophenyl)-2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
PubChem CID166831232
Molecular FormulaC60H58N4
Molecular Weight835.15 g/mol
Exact Mass834.47
IUPAC Name4-[5-(4-cyanophenyl)-2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-c2ccc(C#N)cc2)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C60H58N4/c1-57(2,3)41-21-25-51-47(29-41)48-30-42(58(4,5)6)22-26-52(48)63(51)55-34-56(46(40-19-15-38(36-62)16-20-40)33-45(55)39-17-13-37(35-61)14-18-39)64-53-27-23-43(59(7,8)9)31-49(53)50-32-44(60(10,11)12)24-28-54(50)64/h13-34H,1-12H3
InChIKeyYIUDGQMOCCNFIX-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

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Related Compounds

2,5-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridin-4-ylbenzonitrile
CID 134292650
3-[4-[4-[4-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-6-[4-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-3-(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
CID 169035832
4-[10-(4-cyanophenyl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]benzonitrile
CID 89064691
4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile
CID 168845296
3-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-4-isocyanobenzonitrile
CID 140903192
3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 160546418
2-[3-(5-cyanopyrimidin-2-yl)-4-(3,6-ditert-butylcarbazol-9-yl)phenyl]pyrimidine-5-carbonitrile
CID 171607158
4-[2-[2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]phenyl]phenyl]benzonitrile
CID 169284776
3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 157240447
3-(3,6-ditert-butylcarbazol-9-yl)-4-[2-(3,6-ditert-butylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 138515731
5-[4-carbazol-9-yl-6-(4-cyanophenyl)-1,3,5-triazin-2-yl]-2-(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 170533140
3-[4-[4,6-bis[4-(3-cyanophenyl)-2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 169035873

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-cyanophenyl)-2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile?
The IUPAC name of 4-[5-(4-cyanophenyl)-2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile (CID 166831232) is 4-[5-(4-cyanophenyl)-2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[5-(4-cyanophenyl)-2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[5-(4-cyanophenyl)-2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(-c2ccc(C#N)cc2)cc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[5-(4-cyanophenyl)-2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile?
The InChIKey is YIUDGQMOCCNFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H58N4/c1-57(2,3)41-21-25-51-47(29-41)48-30-42(58(4,5)6)22-26-52(48)63(51)55-34-56(46(40-19-15-38(36-62)16-20-40)33-45(55)39-17-13-37(35-61)14-18-39)64-53-27-23-43(59(7,8)9)31-49(53)50-32-44(60(10,11)12)24-28-54(50)64/h13-34H,1-12H3.
What are the key properties of 4-[5-(4-cyanophenyl)-2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile?
4-[5-(4-cyanophenyl)-2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile 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-[5-(4-cyanophenyl)-2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 166831232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).