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

C93H104N2 — CID 169284686

IUPAC2-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]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-c3ccccc3-c3ccccc3C#N)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C93H104N2/c1-86(2,3)71-43-67(44-72(53-71)87(4,5)6)63-37-61(38-64(41-63)68-45-73(88(7,8)9)54-74(46-68)89(10,11)12)58-33-35-84-81(51-58)82-52-59(34-36-85(82)95(84)83-32-28-27-31-80(83)79-30-26-25-29-60(79)57-94)62-39-65(69-47-75(90(13,14)15)55-76(48-69)91(16,17)18)42-66(40-62)70-49-77(92(19,20)21)56-78(50-70)93(22,23)24/h25-56H,1-24H3
InChIKeyASAPSMPBDHZNGB-UHFFFAOYSA-N
MW1249.87 g/mol
LogP26.70
Rot. Bonds8

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

2-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzonitrile (PubChem CID 169284686) has the molecular formula C93H104N2 and a molecular weight of 1249.87 g/mol. Its IUPAC name is 2-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzonitrile
PubChem CID169284686
Molecular FormulaC93H104N2
Molecular Weight1249.87 g/mol
Exact Mass1248.82
IUPAC Name2-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]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-c3ccccc3-c3ccccc3C#N)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C93H104N2/c1-86(2,3)71-43-67(44-72(53-71)87(4,5)6)63-37-61(38-64(41-63)68-45-73(88(7,8)9)54-74(46-68)89(10,11)12)58-33-35-84-81(51-58)82-52-59(34-36-85(82)95(84)83-32-28-27-31-80(83)79-30-26-25-29-60(79)57-94)62-39-65(69-47-75(90(13,14)15)55-76(48-69)91(16,17)18)42-66(40-62)70-49-77(92(19,20)21)56-78(50-70)93(22,23)24/h25-56H,1-24H3
InChIKeyASAPSMPBDHZNGB-UHFFFAOYSA-N
XLogP26.70
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001249.87
LogP ≤ 526.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]benzonitrile
CID 169284889
5-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
CID 169284834
4-[2-[2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]phenyl]phenyl]benzonitrile
CID 169284776
2-[3-[6-[3,5-bis(2-cyanophenyl)phenyl]-9-(2-phenylphenyl)carbazol-3-yl]-5-(2-cyanophenyl)phenyl]benzonitrile
CID 169284695
2-[2-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 175219290
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(2-cyanophenyl)carbazol-9-yl]-4-[2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 149474469
3,6-bis[3,5-bis[3-(trifluoromethyl)phenyl]phenyl]-9-[2-(3,5-ditert-butylphenyl)phenyl]carbazole
CID 170286520
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-[2,5-bis[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 142452400

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzonitrile?
The IUPAC name of 2-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzonitrile (CID 169284686) is 2-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzonitrile.
What is the SMILES notation for 2-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzonitrile?
The canonical SMILES for 2-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]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-c3ccccc3-c3ccccc3C#N)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzonitrile?
The InChIKey is ASAPSMPBDHZNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H104N2/c1-86(2,3)71-43-67(44-72(53-71)87(4,5)6)63-37-61(38-64(41-63)68-45-73(88(7,8)9)54-74(46-68)89(10,11)12)58-33-35-84-81(51-58)82-52-59(34-36-85(82)95(84)83-32-28-27-31-80(83)79-30-26-25-29-60(79)57-94)62-39-65(69-47-75(90(13,14)15)55-76(48-69)91(16,17)18)42-66(40-62)70-49-77(92(19,20)21)56-78(50-70)93(22,23)24/h25-56H,1-24H3.
What are the key properties of 2-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzonitrile?
2-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzonitrile has a molecular weight of 1249.87 g/mol, XLogP of 26.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 169284686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).