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

C55H36N2 — CID 169284925

IUPAC2-[3,6-bis[3,5-bis(4-deuteriophenyl)phenyl]carbazol-9-yl]benzonitrile
SMILES[2H]c1ccc(-c2cc(-c3ccc([2H])cc3)cc(-c3ccc4c(c3)c3cc(-c5cc(-c6ccc([2H])cc6)cc(-c6ccc([2H])cc6)c5)ccc3n4-c3ccccc3C#N)c2)cc1
InChIInChI=1S/C55H36N2/c56-37-44-23-13-14-24-53(44)57-54-27-25-42(49-31-45(38-15-5-1-6-16-38)29-46(32-49)39-17-7-2-8-18-39)35-51(54)52-36-43(26-28-55(52)57)50-33-47(40-19-9-3-10-20-40)30-48(34-50)41-21-11-4-12-22-41/h1-36H/i1D,2D,3D,4D
InChIKeyGGUJXBUEFXJCLF-RHQRLBAQSA-N
MW728.93 g/mol
LogP14.66
Rot. Bonds7

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

2-[3,6-bis[3,5-bis(4-deuteriophenyl)phenyl]carbazol-9-yl]benzonitrile (PubChem CID 169284925) has the molecular formula C55H36N2 and a molecular weight of 728.93 g/mol. Its IUPAC name is 2-[3,6-bis[3,5-bis(4-deuteriophenyl)phenyl]carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name2-[3,6-bis[3,5-bis(4-deuteriophenyl)phenyl]carbazol-9-yl]benzonitrile
PubChem CID169284925
Molecular FormulaC55H36N2
Molecular Weight728.93 g/mol
Exact Mass728.31
IUPAC Name2-[3,6-bis[3,5-bis(4-deuteriophenyl)phenyl]carbazol-9-yl]benzonitrile
SMILES[2H]c1ccc(-c2cc(-c3ccc([2H])cc3)cc(-c3ccc4c(c3)c3cc(-c5cc(-c6ccc([2H])cc6)cc(-c6ccc([2H])cc6)c5)ccc3n4-c3ccccc3C#N)c2)cc1
InChIInChI=1S/C55H36N2/c56-37-44-23-13-14-24-53(44)57-54-27-25-42(49-31-45(38-15-5-1-6-16-38)29-46(32-49)39-17-7-2-8-18-39)35-51(54)52-36-43(26-28-55(52)57)50-33-47(40-19-9-3-10-20-40)30-48(34-50)41-21-11-4-12-22-41/h1-36H/i1D,2D,3D,4D
InChIKeyGGUJXBUEFXJCLF-RHQRLBAQSA-N
XLogP14.66
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.93
LogP ≤ 514.66
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
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-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]benzene-1,2-dicarbonitrile
CID 122414420
2-(3,6-dimethylcarbazol-9-yl)benzonitrile
CID 175004217
2-(3-dibenzothiophen-2-ylcarbazol-9-yl)benzonitrile
CID 122576000
2-[2-[3,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]carbazol-9-yl]phenyl]benzonitrile
CID 169284686
2-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476269
5-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 164927438
2-[2-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzonitrile
CID 153302040
5-[9-[2-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-cyano-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 138729285
4-[3-[4,6-bis[4-(4-cyanophenyl)-3-(3,6-diphenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163984936

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis[3,5-bis(4-deuteriophenyl)phenyl]carbazol-9-yl]benzonitrile?
The IUPAC name of 2-[3,6-bis[3,5-bis(4-deuteriophenyl)phenyl]carbazol-9-yl]benzonitrile (CID 169284925) is 2-[3,6-bis[3,5-bis(4-deuteriophenyl)phenyl]carbazol-9-yl]benzonitrile.
What is the SMILES notation for 2-[3,6-bis[3,5-bis(4-deuteriophenyl)phenyl]carbazol-9-yl]benzonitrile?
The canonical SMILES for 2-[3,6-bis[3,5-bis(4-deuteriophenyl)phenyl]carbazol-9-yl]benzonitrile is [2H]c1ccc(-c2cc(-c3ccc([2H])cc3)cc(-c3ccc4c(c3)c3cc(-c5cc(-c6ccc([2H])cc6)cc(-c6ccc([2H])cc6)c5)ccc3n4-c3ccccc3C#N)c2)cc1.
What is the InChIKey of 2-[3,6-bis[3,5-bis(4-deuteriophenyl)phenyl]carbazol-9-yl]benzonitrile?
The InChIKey is GGUJXBUEFXJCLF-RHQRLBAQSA-N. The full InChI is InChI=1S/C55H36N2/c56-37-44-23-13-14-24-53(44)57-54-27-25-42(49-31-45(38-15-5-1-6-16-38)29-46(32-49)39-17-7-2-8-18-39)35-51(54)52-36-43(26-28-55(52)57)50-33-47(40-19-9-3-10-20-40)30-48(34-50)41-21-11-4-12-22-41/h1-36H/i1D,2D,3D,4D.
What are the key properties of 2-[3,6-bis[3,5-bis(4-deuteriophenyl)phenyl]carbazol-9-yl]benzonitrile?
2-[3,6-bis[3,5-bis(4-deuteriophenyl)phenyl]carbazol-9-yl]benzonitrile has a molecular weight of 728.93 g/mol, XLogP of 14.66, 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(4-deuteriophenyl)phenyl]carbazol-9-yl]benzonitrile is sourced from PubChem (CID 169284925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).