4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-phenylbenzo[a]fluoren-11-yl]benzonitrile

C56H35N5 — CID 171421659

IUPAC4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-phenylbenzo[a]fluoren-11-yl]benzonitrile
SMILESN#Cc1ccc(C2(c3ccccc3)c3cc(-c4cc(-c5cccnc5)cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)ccc3-c3ccc4ccccc4c32)cc1
InChIInChI=1S/C56H35N5/c57-35-37-22-26-47(27-23-37)56(46-19-8-3-9-20-46)51-34-41(25-28-49(51)50-29-24-38-13-10-11-21-48(38)52(50)56)43-31-44(42-18-12-30-58-36-42)33-45(32-43)55-60-53(39-14-4-1-5-15-39)59-54(61-55)40-16-6-2-7-17-40/h1-34,36H
InChIKeyVETKGTNULYDBLT-UHFFFAOYSA-N
MW777.93 g/mol
LogP12.99
Rot. Bonds7

About 4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-phenylbenzo[a]fluoren-11-yl]benzonitrile

4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-phenylbenzo[a]fluoren-11-yl]benzonitrile (PubChem CID 171421659) has the molecular formula C56H35N5 and a molecular weight of 777.93 g/mol. Its IUPAC name is 4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-phenylbenzo[a]fluoren-11-yl]benzonitrile.

Molecular Properties

Compound Name4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-phenylbenzo[a]fluoren-11-yl]benzonitrile
PubChem CID171421659
Molecular FormulaC56H35N5
Molecular Weight777.93 g/mol
Exact Mass777.29
IUPAC Name4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-phenylbenzo[a]fluoren-11-yl]benzonitrile
SMILESN#Cc1ccc(C2(c3ccccc3)c3cc(-c4cc(-c5cccnc5)cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)ccc3-c3ccc4ccccc4c32)cc1
InChIInChI=1S/C56H35N5/c57-35-37-22-26-47(27-23-37)56(46-19-8-3-9-20-46)51-34-41(25-28-49(51)50-29-24-38-13-10-11-21-48(38)52(50)56)43-31-44(42-18-12-30-58-36-42)33-45(32-43)55-60-53(39-14-4-1-5-15-39)59-54(61-55)40-16-6-2-7-17-40/h1-34,36H
InChIKeyVETKGTNULYDBLT-UHFFFAOYSA-N
XLogP12.99
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.93
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(11,11-diphenylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 168776834
9,9-diphenyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-2-ylphenyl]fluorene-2-carbonitrile
CID 171421536
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11,11-dimethylbenzo[a]fluorene-2-carbonitrile
CID 171421382
4-[9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-7-phenylbenzo[c]fluoren-7-yl]benzonitrile
CID 157459321
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-isocyanobenzo[a]fluorene-11-carbonitrile
CID 171421501
9,9-dimethyl-7-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]fluorene-2-carbonitrile
CID 171421888
9,9-dimethyl-7-[3-[4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]-5-pyridin-3-ylphenyl]fluorene-2-carbonitrile
CID 171421672
11,11-dimethyl-9-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-5-pyridin-3-ylphenyl]benzo[a]fluorene-2-carbonitrile
CID 171421970
2-(11,11-dimethylbenzo[a]fluoren-9-yl)-4-(3-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 146632852
4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]benzonitrile
CID 139522997
2-[3-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 146633258
7-[3-(3,5-dipyridin-3-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylfluorene-3-carbonitrile
CID 171421600

Frequently Asked Questions

What is the IUPAC name of 4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-phenylbenzo[a]fluoren-11-yl]benzonitrile?
The IUPAC name of 4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-phenylbenzo[a]fluoren-11-yl]benzonitrile (CID 171421659) is 4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-phenylbenzo[a]fluoren-11-yl]benzonitrile.
What is the SMILES notation for 4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-phenylbenzo[a]fluoren-11-yl]benzonitrile?
The canonical SMILES for 4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-phenylbenzo[a]fluoren-11-yl]benzonitrile is N#Cc1ccc(C2(c3ccccc3)c3cc(-c4cc(-c5cccnc5)cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)ccc3-c3ccc4ccccc4c32)cc1.
What is the InChIKey of 4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-phenylbenzo[a]fluoren-11-yl]benzonitrile?
The InChIKey is VETKGTNULYDBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N5/c57-35-37-22-26-47(27-23-37)56(46-19-8-3-9-20-46)51-34-41(25-28-49(51)50-29-24-38-13-10-11-21-48(38)52(50)56)43-31-44(42-18-12-30-58-36-42)33-45(32-43)55-60-53(39-14-4-1-5-15-39)59-54(61-55)40-16-6-2-7-17-40/h1-34,36H.
What are the key properties of 4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-phenylbenzo[a]fluoren-11-yl]benzonitrile?
4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-phenylbenzo[a]fluoren-11-yl]benzonitrile has a molecular weight of 777.93 g/mol, XLogP of 12.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-pyridin-3-ylphenyl]-11-phenylbenzo[a]fluoren-11-yl]benzonitrile is sourced from PubChem (CID 171421659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).