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

C84H72N6 — CID 168845296

IUPAC4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccc(C#N)cc2)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c(-c2ccc(C#N)cc2)c1-n1c2ccccc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C84H72N6/c1-81(2,3)55-37-41-71-63(45-55)59-21-13-17-25-67(59)87(71)77-75(53-33-29-51(49-85)30-34-53)79(89-69-27-19-15-23-61(69)65-47-57(83(7,8)9)39-43-73(65)89)80(90-70-28-20-16-24-62(70)66-48-58(84(10,11)12)40-44-74(66)90)76(54-35-31-52(50-86)32-36-54)78(77)88-68-26-18-14-22-60(68)64-46-56(82(4,5)6)38-42-72(64)88/h13-48H,1-12H3
InChIKeyPZMJLDCQNFZTID-UHFFFAOYSA-N
MW1165.54 g/mol
LogP22.34
Rot. Bonds6

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

4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile (PubChem CID 168845296) has the molecular formula C84H72N6 and a molecular weight of 1165.54 g/mol. Its IUPAC name is 4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile
PubChem CID168845296
Molecular FormulaC84H72N6
Molecular Weight1165.54 g/mol
Exact Mass1164.58
IUPAC Name4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccc(C#N)cc2)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c(-c2ccc(C#N)cc2)c1-n1c2ccccc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C84H72N6/c1-81(2,3)55-37-41-71-63(45-55)59-21-13-17-25-67(59)87(71)77-75(53-33-29-51(49-85)30-34-53)79(89-69-27-19-15-23-61(69)65-47-57(83(7,8)9)39-43-73(65)89)80(90-70-28-20-16-24-62(70)66-48-58(84(10,11)12)40-44-74(66)90)76(54-35-31-52(50-86)32-36-54)78(77)88-68-26-18-14-22-60(68)64-46-56(82(4,5)6)38-42-72(64)88/h13-48H,1-12H3
InChIKeyPZMJLDCQNFZTID-UHFFFAOYSA-N
XLogP22.34
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001165.54
LogP ≤ 522.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile 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
4-[2,4,6-tri(carbazol-9-yl)-3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzonitrile
CID 155138269
4-[2,4,6-tri(carbazol-9-yl)-3-(4-cyanophenyl)-5-phenylphenyl]benzonitrile
CID 135135987
5-[4-cyano-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzene-1,3-dicarbonitrile
CID 166806875
4-[2,4,6-tri(carbazol-9-yl)-3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile
CID 155138603
3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 155797997
5-[2,4,6-tri(carbazol-9-yl)-3,5-diphenylphenyl]benzene-1,3-dicarbonitrile
CID 135135988
4,6-bis(3,6-ditert-butylcarbazol-9-yl)-2,5-diphenylbenzene-1,3-dicarbonitrile
CID 139559752
2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-pyrido[3,2-b]indol-5-ylphenyl)benzonitrile
CID 139507241
4-[10-(4-cyanophenyl)-2,6-bis(3,6-ditert-butylcarbazol-9-yl)anthracen-9-yl]benzonitrile
CID 89064691
4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)-5-(9-phenylcarbazol-3-yl)benzene-1,3-dicarbonitrile
CID 146562295
4-[1-(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]benzonitrile
CID 145345165

Frequently Asked Questions

What is the IUPAC name of 4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile?
The IUPAC name of 4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile (CID 168845296) is 4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile.
What is the SMILES notation for 4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile?
The canonical SMILES for 4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile is CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccc(C#N)cc2)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)c(-c2ccc(C#N)cc2)c1-n1c2ccccc2c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile?
The InChIKey is PZMJLDCQNFZTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H72N6/c1-81(2,3)55-37-41-71-63(45-55)59-21-13-17-25-67(59)87(71)77-75(53-33-29-51(49-85)30-34-53)79(89-69-27-19-15-23-61(69)65-47-57(83(7,8)9)39-43-73(65)89)80(90-70-28-20-16-24-62(70)66-48-58(84(10,11)12)40-44-74(66)90)76(54-35-31-52(50-86)32-36-54)78(77)88-68-26-18-14-22-60(68)64-46-56(82(4,5)6)38-42-72(64)88/h13-48H,1-12H3.
What are the key properties of 4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile?
4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile has a molecular weight of 1165.54 g/mol, XLogP of 22.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(4-cyanophenyl)phenyl]benzonitrile is sourced from PubChem (CID 168845296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).