2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]benzonitrile

C87H100N2 — CID 169284889

IUPAC2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]benzonitrile
SMILESCC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3ccc4c(c3)c3cc(-c5cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c5)ccc3n4-c3ccccc3C#N)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C87H100N2/c1-80(2,3)67-39-63(40-68(49-67)81(4,5)6)59-33-57(34-60(37-59)64-41-69(82(7,8)9)50-70(42-64)83(10,11)12)54-29-31-78-75(47-54)76-48-55(30-32-79(76)89(78)77-28-26-25-27-56(77)53-88)58-35-61(65-43-71(84(13,14)15)51-72(44-65)85(16,17)18)38-62(36-58)66-45-73(86(19,20)21)52-74(46-66)87(22,23)24/h25-52H,1-24H3
InChIKeyRJRKOZGVBQXWBI-UHFFFAOYSA-N
MW1173.77 g/mol
LogP25.04
Rot. Bonds7

About 2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]benzonitrile

2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]benzonitrile (PubChem CID 169284889) has the molecular formula C87H100N2 and a molecular weight of 1173.77 g/mol. Its IUPAC name is 2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]benzonitrile
PubChem CID169284889
Molecular FormulaC87H100N2
Molecular Weight1173.77 g/mol
Exact Mass1172.79
IUPAC Name2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]benzonitrile
SMILESCC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3ccc4c(c3)c3cc(-c5cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c5)ccc3n4-c3ccccc3C#N)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C87H100N2/c1-80(2,3)67-39-63(40-68(49-67)81(4,5)6)59-33-57(34-60(37-59)64-41-69(82(7,8)9)50-70(42-64)83(10,11)12)54-29-31-78-75(47-54)76-48-55(30-32-79(76)89(78)77-28-26-25-27-56(77)53-88)58-35-61(65-43-71(84(13,14)15)51-72(44-65)85(16,17)18)38-62(36-58)66-45-73(86(19,20)21)52-74(46-66)87(22,23)24/h25-52H,1-24H3
InChIKeyRJRKOZGVBQXWBI-UHFFFAOYSA-N
XLogP25.04
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.77
LogP ≤ 525.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]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-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzonitrile
CID 169284686
5-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
CID 169284834
2-[3,6-bis[3,5-bis(4-deuteriophenyl)phenyl]carbazol-9-yl]benzonitrile
CID 169284925
4-[2-[2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]phenyl]phenyl]benzonitrile
CID 169284776
2-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-[3-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzonitrile
CID 138736607
2-[3-[6-[3,5-bis(2-cyanophenyl)phenyl]-9-(2-phenylphenyl)carbazol-3-yl]-5-(2-cyanophenyl)phenyl]benzonitrile
CID 169284695
3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]-9-[2-[3,5-bis(trifluoromethyl)phenyl]phenyl]carbazole
CID 169284714
3,6-bis[3,5-bis(3,5-difluorophenyl)phenyl]-9-[2-(3,5-ditert-butylphenyl)phenyl]carbazole
CID 169284769
5-[3-[6-[3,5-bis(3,5-dicyanophenyl)phenyl]-9-[2-(2-tert-butylphenyl)phenyl]carbazol-3-yl]-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
CID 170286516
3-[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-[2-[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499654
2-(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 175004217
2-(3-dibenzothiophen-2-ylcarbazol-9-yl)benzonitrile
CID 122576000

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]benzonitrile?
The IUPAC name of 2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]benzonitrile (CID 169284889) is 2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]benzonitrile.
What is the SMILES notation for 2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]benzonitrile?
The canonical SMILES for 2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]benzonitrile is CC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3ccc4c(c3)c3cc(-c5cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c5)ccc3n4-c3ccccc3C#N)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]benzonitrile?
The InChIKey is RJRKOZGVBQXWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H100N2/c1-80(2,3)67-39-63(40-68(49-67)81(4,5)6)59-33-57(34-60(37-59)64-41-69(82(7,8)9)50-70(42-64)83(10,11)12)54-29-31-78-75(47-54)76-48-55(30-32-79(76)89(78)77-28-26-25-27-56(77)53-88)58-35-61(65-43-71(84(13,14)15)51-72(44-65)85(16,17)18)38-62(36-58)66-45-73(86(19,20)21)52-74(46-66)87(22,23)24/h25-52H,1-24H3.
What are the key properties of 2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]benzonitrile?
2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]benzonitrile has a molecular weight of 1173.77 g/mol, XLogP of 25.04, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]benzonitrile is sourced from PubChem (CID 169284889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).