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

C54H35N3 — CID 146539220

IUPAC4-[3-[9-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(C3(c4cccc(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)c4)c4ccccc4-c4ccccc43)c2)cc1
InChIInChI=1S/C54H35N3/c55-36-37-25-27-38(28-26-37)43-17-11-19-45(33-43)54(49-23-9-7-21-47(49)48-22-8-10-24-50(48)54)46-20-12-18-44(34-46)39-29-31-42(32-30-39)53-56-51(40-13-3-1-4-14-40)35-52(57-53)41-15-5-2-6-16-41/h1-35H
InChIKeyRNAQXHFEVLWVIH-UHFFFAOYSA-N
MW725.90 g/mol
LogP13.05
Rot. Bonds7

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

4-[3-[9-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]benzonitrile (PubChem CID 146539220) has the molecular formula C54H35N3 and a molecular weight of 725.90 g/mol. Its IUPAC name is 4-[3-[9-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[9-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]benzonitrile
PubChem CID146539220
Molecular FormulaC54H35N3
Molecular Weight725.90 g/mol
Exact Mass725.28
IUPAC Name4-[3-[9-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(C3(c4cccc(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)c4)c4ccccc4-c4ccccc43)c2)cc1
InChIInChI=1S/C54H35N3/c55-36-37-25-27-38(28-26-37)43-17-11-19-45(33-43)54(49-23-9-7-21-47(49)48-22-8-10-24-50(48)54)46-20-12-18-44(34-46)39-29-31-42(32-30-39)53-56-51(40-13-3-1-4-14-40)35-52(57-53)41-15-5-2-6-16-41/h1-35H
InChIKeyRNAQXHFEVLWVIH-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-[9-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile
CID 146538977
2,4-diphenyl-6-[4-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
CID 130375062
2-phenyl-4-(4-phenylphenyl)-6-[3-[3-phenyl-5-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]phenyl]pyrimidine
CID 130375074
3-[3-[9-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile
CID 146539072
4-[4-[6-(4,6-diphenylpyrimidin-2-yl)-9,9-diphenylfluoren-3-yl]phenyl]benzonitrile
CID 146539200
4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]benzonitrile
CID 139522997
3-[4-phenyl-6-[3-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile;2-[4-[4-phenyl-6-[3-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile;4-[4-[4-phenyl-6-[3-(9-phenylfluoren-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 158844714
7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162775697
4,6-diphenyl-2-[3-[9-[3-(4-pyridin-4-ylphenyl)phenyl]fluoren-9-yl]phenyl]pyrimidine
CID 154597082
bis(2-phenyl-4-[3-(9-phenylfluoren-9-yl)phenyl]-6-(3-phenylphenyl)pyrimidine);bis(2-phenyl-4-[3-(9-phenylfluoren-9-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine)
CID 162253673
4-[9,9-diphenyl-3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]fluoren-2-yl]benzonitrile;4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-3-yl]benzonitrile;4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-2-yl]benzonitrile
CID 159116328

Frequently Asked Questions

What is the IUPAC name of 4-[3-[9-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]benzonitrile?
The IUPAC name of 4-[3-[9-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]benzonitrile (CID 146539220) is 4-[3-[9-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[9-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-[9-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]benzonitrile is N#Cc1ccc(-c2cccc(C3(c4cccc(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)c4)c4ccccc4-c4ccccc43)c2)cc1.
What is the InChIKey of 4-[3-[9-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]benzonitrile?
The InChIKey is RNAQXHFEVLWVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3/c55-36-37-25-27-38(28-26-37)43-17-11-19-45(33-43)54(49-23-9-7-21-47(49)48-22-8-10-24-50(48)54)46-20-12-18-44(34-46)39-29-31-42(32-30-39)53-56-51(40-13-3-1-4-14-40)35-52(57-53)41-15-5-2-6-16-41/h1-35H.
What are the key properties of 4-[3-[9-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]benzonitrile?
4-[3-[9-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]fluoren-9-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-[3-[9-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 146539220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).