3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-5-naphthalen-1-ylbenzonitrile

C61H41N3 — CID 140922135

IUPAC3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-5-naphthalen-1-ylbenzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5cc(C#N)cc(-c6cccc7ccccc67)c5)cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)c5)c4)c3cc21
InChIInChI=1S/C61H41N3/c1-61(2)55-26-13-11-23-51(55)53-36-54-52-24-12-14-27-59(52)64(60(54)37-56(53)61)48-32-44(43-28-39(38-62)29-47(31-43)50-25-15-21-40-16-9-10-22-49(40)50)30-45(33-48)46-34-57(41-17-5-3-6-18-41)63-58(35-46)42-19-7-4-8-20-42/h3-37H,1-2H3
InChIKeyMPZNZSSJAGCFTO-UHFFFAOYSA-N
MW816.02 g/mol
LogP15.84
Rot. Bonds6

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

3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-5-naphthalen-1-ylbenzonitrile (PubChem CID 140922135) has the molecular formula C61H41N3 and a molecular weight of 816.02 g/mol. Its IUPAC name is 3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-5-naphthalen-1-ylbenzonitrile.

Molecular Properties

Compound Name3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-5-naphthalen-1-ylbenzonitrile
PubChem CID140922135
Molecular FormulaC61H41N3
Molecular Weight816.02 g/mol
Exact Mass815.33
IUPAC Name3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-5-naphthalen-1-ylbenzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5cc(C#N)cc(-c6cccc7ccccc67)c5)cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)c5)c4)c3cc21
InChIInChI=1S/C61H41N3/c1-61(2)55-26-13-11-23-51(55)53-36-54-52-24-12-14-27-59(52)64(60(54)37-56(53)61)48-32-44(43-28-39(38-62)29-47(31-43)50-25-15-21-40-16-9-10-22-49(40)50)30-45(33-48)46-34-57(41-17-5-3-6-18-41)63-58(35-46)42-19-7-4-8-20-42/h3-37H,1-2H3
InChIKeyMPZNZSSJAGCFTO-UHFFFAOYSA-N
XLogP15.84
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.02
LogP ≤ 515.84
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-dinaphthalen-1-yl-4-pyridinyl)phenyl]benzonitrile
CID 140922424
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
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-phenylquinolin-4-yl)phenyl]benzonitrile
CID 140922496
4-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 140922153
5-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-2-(4-phenylphenyl)benzonitrile
CID 140922574
3-[3-(7,7-dimethyl-3-phenylindeno[2,1-b]carbazol-5-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 140922439
3-carbazol-9-yl-5-[3-cyano-5-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile
CID 168783318
5-(3,5-diphenylphenyl)-7,7-dimethylindeno[2,1-b]carbazole
CID 66797662
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-[2,6-bis[4-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
CID 126630697

Frequently Asked Questions

What is the IUPAC name of 3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-5-naphthalen-1-ylbenzonitrile?
The IUPAC name of 3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-5-naphthalen-1-ylbenzonitrile (CID 140922135) is 3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-5-naphthalen-1-ylbenzonitrile.
What is the SMILES notation for 3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-5-naphthalen-1-ylbenzonitrile?
The canonical SMILES for 3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-5-naphthalen-1-ylbenzonitrile is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(-c5cc(C#N)cc(-c6cccc7ccccc67)c5)cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)c5)c4)c3cc21.
What is the InChIKey of 3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-5-naphthalen-1-ylbenzonitrile?
The InChIKey is MPZNZSSJAGCFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41N3/c1-61(2)55-26-13-11-23-51(55)53-36-54-52-24-12-14-27-59(52)64(60(54)37-56(53)61)48-32-44(43-28-39(38-62)29-47(31-43)50-25-15-21-40-16-9-10-22-49(40)50)30-45(33-48)46-34-57(41-17-5-3-6-18-41)63-58(35-46)42-19-7-4-8-20-42/h3-37H,1-2H3.
What are the key properties of 3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-5-naphthalen-1-ylbenzonitrile?
3-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-5-(2,6-diphenyl-4-pyridinyl)phenyl]-5-naphthalen-1-ylbenzonitrile has a molecular weight of 816.02 g/mol, XLogP of 15.84, 6 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-diphenyl-4-pyridinyl)phenyl]-5-naphthalen-1-ylbenzonitrile is sourced from PubChem (CID 140922135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).