3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-dinaphthalen-1-yl-4-pyridinyl)phenyl]benzonitrile

C59H39N3 — CID 140922424

IUPAC3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-dinaphthalen-1-yl-4-pyridinyl)phenyl]benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5cccc(C#N)c5)cc(-c5cc(-c6cccc7ccccc67)nc(-c6cccc7ccccc67)c5)c4)c3cc21
InChIInChI=1S/C59H39N3/c1-59(2)53-26-9-7-22-47(53)51-34-52-50-23-8-10-27-57(50)62(58(52)35-54(51)59)44-30-41(40-19-11-14-37(28-40)36-60)29-42(31-44)43-32-55(48-24-12-17-38-15-3-5-20-45(38)48)61-56(33-43)49-25-13-18-39-16-4-6-21-46(39)49/h3-35H,1-2H3
InChIKeyBUSSMYTUVDSSFC-UHFFFAOYSA-N
MW789.98 g/mol
LogP15.33
Rot. Bonds5

About 3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-dinaphthalen-1-yl-4-pyridinyl)phenyl]benzonitrile

3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-dinaphthalen-1-yl-4-pyridinyl)phenyl]benzonitrile (PubChem CID 140922424) has the molecular formula C59H39N3 and a molecular weight of 789.98 g/mol. Its IUPAC name is 3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-dinaphthalen-1-yl-4-pyridinyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-dinaphthalen-1-yl-4-pyridinyl)phenyl]benzonitrile
PubChem CID140922424
Molecular FormulaC59H39N3
Molecular Weight789.98 g/mol
Exact Mass789.31
IUPAC Name3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-dinaphthalen-1-yl-4-pyridinyl)phenyl]benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5cccc(C#N)c5)cc(-c5cc(-c6cccc7ccccc67)nc(-c6cccc7ccccc67)c5)c4)c3cc21
InChIInChI=1S/C59H39N3/c1-59(2)53-26-9-7-22-47(53)51-34-52-50-23-8-10-27-57(50)62(58(52)35-54(51)59)44-30-41(40-19-11-14-37(28-40)36-60)29-42(31-44)43-32-55(48-24-12-17-38-15-3-5-20-45(38)48)61-56(33-43)49-25-13-18-39-16-4-6-21-46(39)49/h3-35H,1-2H3
InChIKeyBUSSMYTUVDSSFC-UHFFFAOYSA-N
XLogP15.33
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.98
LogP ≤ 515.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-5-naphthalen-1-ylbenzonitrile
CID 140922135
3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]benzonitrile
CID 140922348
3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzonitrile
CID 129225677
3-[3-(7,7-dimethyl-3-phenylindeno[2,1-b]carbazol-5-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 140922439
5-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-2-(4-phenylphenyl)benzonitrile
CID 140922574
4-[3-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-5-(4,6-diphenyl-2-pyridinyl)phenyl]benzonitrile
CID 140922408
4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 140922153
3-carbazol-9-yl-5-[3-cyano-5-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile
CID 168783318
4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2-phenylquinolin-4-yl)phenyl]benzonitrile
CID 140922496
3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]benzonitrile;3-[3-(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-5-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]benzonitrile;3-[3-(2,6-diphenylpyrimidin-4-yl)-5-[2-(3-phenylphenyl)carbazol-9-yl]phenyl]benzonitrile
CID 162229599
5-(3,5-diphenylphenyl)-7,7-dimethylindeno[2,1-b]carbazole
CID 66797662
5-[3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 66805252

Frequently Asked Questions

What is the IUPAC name of 3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-dinaphthalen-1-yl-4-pyridinyl)phenyl]benzonitrile?
The IUPAC name of 3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-dinaphthalen-1-yl-4-pyridinyl)phenyl]benzonitrile (CID 140922424) is 3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-dinaphthalen-1-yl-4-pyridinyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-dinaphthalen-1-yl-4-pyridinyl)phenyl]benzonitrile?
The canonical SMILES for 3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-dinaphthalen-1-yl-4-pyridinyl)phenyl]benzonitrile is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5cccc(C#N)c5)cc(-c5cc(-c6cccc7ccccc67)nc(-c6cccc7ccccc67)c5)c4)c3cc21.
What is the InChIKey of 3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-dinaphthalen-1-yl-4-pyridinyl)phenyl]benzonitrile?
The InChIKey is BUSSMYTUVDSSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39N3/c1-59(2)53-26-9-7-22-47(53)51-34-52-50-23-8-10-27-57(50)62(58(52)35-54(51)59)44-30-41(40-19-11-14-37(28-40)36-60)29-42(31-44)43-32-55(48-24-12-17-38-15-3-5-20-45(38)48)61-56(33-43)49-25-13-18-39-16-4-6-21-46(39)49/h3-35H,1-2H3.
What are the key properties of 3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-dinaphthalen-1-yl-4-pyridinyl)phenyl]benzonitrile?
3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-dinaphthalen-1-yl-4-pyridinyl)phenyl]benzonitrile has a molecular weight of 789.98 g/mol, XLogP of 15.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-dinaphthalen-1-yl-4-pyridinyl)phenyl]benzonitrile is sourced from PubChem (CID 140922424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).