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

C59H60N2 — CID 169284776

IUPAC4-[2-[2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]phenyl]phenyl]benzonitrile
SMILESCC(C)(C)c1cc(-c2ccc3c(c2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc2n3-c2ccccc2-c2ccccc2-c2ccc(C#N)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C59H60N2/c1-56(2,3)44-29-42(30-45(35-44)57(4,5)6)40-25-27-54-51(33-40)52-34-41(43-31-46(58(7,8)9)36-47(32-43)59(10,11)12)26-28-55(52)61(54)53-20-16-15-19-50(53)49-18-14-13-17-48(49)39-23-21-38(37-60)22-24-39/h13-36H,1-12H3
InChIKeyBUQINYAYBYRMTD-UHFFFAOYSA-N
MW797.14 g/mol
LogP16.51
Rot. Bonds5

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

4-[2-[2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]phenyl]phenyl]benzonitrile (PubChem CID 169284776) has the molecular formula C59H60N2 and a molecular weight of 797.14 g/mol. Its IUPAC name is 4-[2-[2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]phenyl]phenyl]benzonitrile
PubChem CID169284776
Molecular FormulaC59H60N2
Molecular Weight797.14 g/mol
Exact Mass796.48
IUPAC Name4-[2-[2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]phenyl]phenyl]benzonitrile
SMILESCC(C)(C)c1cc(-c2ccc3c(c2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc2n3-c2ccccc2-c2ccccc2-c2ccc(C#N)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C59H60N2/c1-56(2,3)44-29-42(30-45(35-44)57(4,5)6)40-25-27-54-51(33-40)52-34-41(43-31-46(58(7,8)9)36-47(32-43)59(10,11)12)26-28-55(52)61(54)53-20-16-15-19-50(53)49-18-14-13-17-48(49)39-23-21-38(37-60)22-24-39/h13-36H,1-12H3
InChIKeyBUQINYAYBYRMTD-UHFFFAOYSA-N
XLogP16.51
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.14
LogP ≤ 516.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
CID 169284834
2-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzonitrile
CID 169284686
2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]benzonitrile
CID 169284889
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
4-[2-[6,9-bis[2-(2,4-dicyanophenyl)phenyl]carbazol-3-yl]phenyl]benzene-1,3-dicarbonitrile
CID 122431631
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
4-[4-[5-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-2-carbazol-9-ylphenyl]-3-carbazol-9-ylphenyl]benzonitrile
CID 139495590
3-[4-[3,5-bis(trifluoromethyl)phenyl]-2-(3-tert-butylcarbazol-9-yl)phenyl]-4-(3-tert-butylcarbazol-9-yl)benzonitrile
CID 138499668
4-[5-(4-cyanophenyl)-2,4-bis(3,6-ditert-butylcarbazol-9-yl)phenyl]benzonitrile
CID 166831232
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-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-4-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138499309

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]phenyl]phenyl]benzonitrile?
The IUPAC name of 4-[2-[2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]phenyl]phenyl]benzonitrile (CID 169284776) is 4-[2-[2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]phenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[2-[2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]phenyl]phenyl]benzonitrile?
The canonical SMILES for 4-[2-[2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]phenyl]phenyl]benzonitrile is CC(C)(C)c1cc(-c2ccc3c(c2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc2n3-c2ccccc2-c2ccccc2-c2ccc(C#N)cc2)cc(C(C)(C)C)c1.
What is the InChIKey of 4-[2-[2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]phenyl]phenyl]benzonitrile?
The InChIKey is BUQINYAYBYRMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H60N2/c1-56(2,3)44-29-42(30-45(35-44)57(4,5)6)40-25-27-54-51(33-40)52-34-41(43-31-46(58(7,8)9)36-47(32-43)59(10,11)12)26-28-55(52)61(54)53-20-16-15-19-50(53)49-18-14-13-17-48(49)39-23-21-38(37-60)22-24-39/h13-36H,1-12H3.
What are the key properties of 4-[2-[2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]phenyl]phenyl]benzonitrile?
4-[2-[2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]phenyl]phenyl]benzonitrile has a molecular weight of 797.14 g/mol, XLogP of 16.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[3,6-bis(3,5-ditert-butylphenyl)carbazol-9-yl]phenyl]phenyl]benzonitrile is sourced from PubChem (CID 169284776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).