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

C54H35N3 — CID 146539200

IUPAC4-[4-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-diphenylfluoren-3-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc4c(c3)-c3cc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)ccc3C4(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C54H35N3/c55-36-37-21-23-38(24-22-37)39-25-27-40(28-26-39)43-29-31-49-47(33-43)48-34-44(30-32-50(48)54(49,45-17-9-3-10-18-45)46-19-11-4-12-20-46)53-56-51(41-13-5-1-6-14-41)35-52(57-53)42-15-7-2-8-16-42/h1-35H
InChIKeyYEVGHBXRZCRUQL-UHFFFAOYSA-N
MW725.90 g/mol
LogP13.05
Rot. Bonds7

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

4-[4-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-diphenylfluoren-3-yl]phenyl]benzonitrile (PubChem CID 146539200) has the molecular formula C54H35N3 and a molecular weight of 725.90 g/mol. Its IUPAC name is 4-[4-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-diphenylfluoren-3-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-diphenylfluoren-3-yl]phenyl]benzonitrile
PubChem CID146539200
Molecular FormulaC54H35N3
Molecular Weight725.90 g/mol
Exact Mass725.28
IUPAC Name4-[4-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-diphenylfluoren-3-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc4c(c3)-c3cc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)ccc3C4(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C54H35N3/c55-36-37-21-23-38(24-22-37)39-25-27-40(28-26-39)43-29-31-49-47(33-43)48-34-44(30-32-50(48)54(49,45-17-9-3-10-18-45)46-19-11-4-12-20-46)53-56-51(41-13-5-1-6-14-41)35-52(57-53)42-15-7-2-8-16-42/h1-35H
InChIKeyYEVGHBXRZCRUQL-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]benzonitrile
CID 139522997
4-[3-[9-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]benzonitrile
CID 146539220
9,9-diphenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluorene-2-carbonitrile
CID 162776109
4-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 134272105
4-[2-phenyl-6-[3-(9-phenylfluoren-9-yl)phenyl]pyrimidin-4-yl]benzonitrile
CID 155767757
4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-yl]benzonitrile
CID 146362836
4-[4-(4-cyanophenyl)-6-[3-(9-phenyl-9-pyridin-4-ylfluoren-3-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 142384908
9,9-diphenyl-7-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 158885257
9,9-diphenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]fluorene-2-carbonitrile
CID 155767759
4-[4-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-yl-1,3,5-triazin-2-yl]benzonitrile
CID 130261181
7-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-diphenylfluorene-2-carbonitrile
CID 162776206
2-[4-[3-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;2-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;4-[4-[3-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine;4-[4-[4-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine;4-[4-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 158766572

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-diphenylfluoren-3-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-diphenylfluoren-3-yl]phenyl]benzonitrile (CID 146539200) is 4-[4-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-diphenylfluoren-3-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-diphenylfluoren-3-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-diphenylfluoren-3-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc4c(c3)-c3cc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)ccc3C4(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-[4-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-diphenylfluoren-3-yl]phenyl]benzonitrile?
The InChIKey is YEVGHBXRZCRUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3/c55-36-37-21-23-38(24-22-37)39-25-27-40(28-26-39)43-29-31-49-47(33-43)48-34-44(30-32-50(48)54(49,45-17-9-3-10-18-45)46-19-11-4-12-20-46)53-56-51(41-13-5-1-6-14-41)35-52(57-53)42-15-7-2-8-16-42/h1-35H.
What are the key properties of 4-[4-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-diphenylfluoren-3-yl]phenyl]benzonitrile?
4-[4-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-diphenylfluoren-3-yl]phenyl]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-[4-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-diphenylfluoren-3-yl]phenyl]benzonitrile is sourced from PubChem (CID 146539200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).