4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile

C54H35N3 — CID 155765165

IUPAC4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C54H35N3/c55-36-37-28-30-39(31-29-37)51-45(32-33-48-52(51)46-26-13-14-27-47(46)54(48,43-22-9-3-10-23-43)44-24-11-4-12-25-44)41-20-15-21-42(34-41)50-35-49(38-16-5-1-6-17-38)56-53(57-50)40-18-7-2-8-19-40/h1-35H
InChIKeyJVNSFOGGLIEUTA-UHFFFAOYSA-N
MW725.90 g/mol
LogP13.05
Rot. Bonds7

About 4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile

4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile (PubChem CID 155765165) has the molecular formula C54H35N3 and a molecular weight of 725.90 g/mol. Its IUPAC name is 4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile
PubChem CID155765165
Molecular FormulaC54H35N3
Molecular Weight725.90 g/mol
Exact Mass725.28
IUPAC Name4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C54H35N3/c55-36-37-28-30-39(31-29-37)51-45(32-33-48-52(51)46-26-13-14-27-47(46)54(48,43-22-9-3-10-23-43)44-24-11-4-12-25-44)41-20-15-21-42(34-41)50-35-49(38-16-5-1-6-17-38)56-53(57-50)40-18-7-2-8-19-40/h1-35H
InChIKeyJVNSFOGGLIEUTA-UHFFFAOYSA-N
XLogP13.05
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.90
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-phenyl-6-[3-(9-phenylfluoren-9-yl)phenyl]pyrimidin-4-yl]benzonitrile
CID 155767757
3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile
CID 155765164
4-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenylpyrimidin-2-yl]benzonitrile;4-[6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-2-phenylpyrimidin-4-yl]benzonitrile;4-[6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-2-phenylpyrimidin-4-yl]benzonitrile
CID 158050796
4-[3-[9-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]benzonitrile
CID 146539220
4-[3-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-dimethylfluoren-4-yl]phenyl]benzonitrile
CID 155765185
2-[3-(9,9-diphenylfluoren-2-yl)phenyl]-4-[4-[4-[3-(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluoren-3-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 146221100
4-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine
CID 121450608
4-[3-(9-methyl-4,9-diphenylfluoren-3-yl)phenyl]-2,6-diphenylpyrimidine
CID 155765228
7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162775697
4-[4-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-diphenylfluoren-3-yl]phenyl]benzonitrile
CID 146539200
4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168776798
4-[9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-7-phenylbenzo[c]fluoren-7-yl]benzonitrile
CID 157459321

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile?
The IUPAC name of 4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile (CID 155765165) is 4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile.
What is the SMILES notation for 4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile?
The canonical SMILES for 4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile is N#Cc1ccc(-c2c(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc3c2-c2ccccc2C3(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile?
The InChIKey is JVNSFOGGLIEUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3/c55-36-37-28-30-39(31-29-37)51-45(32-33-48-52(51)46-26-13-14-27-47(46)54(48,43-22-9-3-10-23-43)44-24-11-4-12-25-44)41-20-15-21-42(34-41)50-35-49(38-16-5-1-6-17-38)56-53(57-50)40-18-7-2-8-19-40/h1-35H.
What are the key properties of 4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile?
4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile has a molecular weight of 725.90 g/mol, XLogP of 13.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9-diphenylfluoren-4-yl]benzonitrile is sourced from PubChem (CID 155765165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).