3-[3-[9-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile

C54H35N3 — CID 146538977

IUPAC3-[3-[9-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(C3(c4cccc(-c5cc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)c4)c4ccccc4-c4ccccc43)c2)c1
InChIInChI=1S/C54H35N3/c55-36-37-14-11-19-42(32-37)43-20-12-22-45(33-43)54(49-26-9-7-24-47(49)48-25-8-10-27-50(48)54)46-23-13-21-44(34-46)52-35-51(40-17-5-2-6-18-40)56-53(57-52)41-30-28-39(29-31-41)38-15-3-1-4-16-38/h1-35H
InChIKeyQXWDDYAKSZGISS-UHFFFAOYSA-N
MW725.90 g/mol
LogP13.05
Rot. Bonds7

About 3-[3-[9-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile

3-[3-[9-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile (PubChem CID 146538977) has the molecular formula C54H35N3 and a molecular weight of 725.90 g/mol. Its IUPAC name is 3-[3-[9-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[9-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile
PubChem CID146538977
Molecular FormulaC54H35N3
Molecular Weight725.90 g/mol
Exact Mass725.28
IUPAC Name3-[3-[9-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(C3(c4cccc(-c5cc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)c4)c4ccccc4-c4ccccc43)c2)c1
InChIInChI=1S/C54H35N3/c55-36-37-14-11-19-42(32-37)43-20-12-22-45(33-43)54(49-26-9-7-24-47(49)48-25-8-10-27-50(48)54)46-23-13-21-44(34-46)52-35-51(40-17-5-2-6-18-40)56-53(57-52)41-30-28-39(29-31-41)38-15-3-1-4-16-38/h1-35H
InChIKeyQXWDDYAKSZGISS-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-[3-[9-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]benzonitrile
CID 146539220
3-[3-[9-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile
CID 146539072
4-[2-phenyl-6-[3-(9-phenylfluoren-9-yl)phenyl]pyrimidin-4-yl]benzonitrile
CID 155767757
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-[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
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
3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile
CID 153302675
2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine;4-[4-(9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine;2-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;2-[4-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;4-[3-[3-(9,9-diphenylfluoren-2-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 157413794
4-[3-(9,9-diphenylfluoren-2-yl)phenyl]-2,6-diphenylpyrimidine
CID 121450608
CID 146184527
CID 146184527

Frequently Asked Questions

What is the IUPAC name of 3-[3-[9-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile?
The IUPAC name of 3-[3-[9-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile (CID 146538977) is 3-[3-[9-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[9-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-[9-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile is N#Cc1cccc(-c2cccc(C3(c4cccc(-c5cc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)c4)c4ccccc4-c4ccccc43)c2)c1.
What is the InChIKey of 3-[3-[9-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile?
The InChIKey is QXWDDYAKSZGISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3/c55-36-37-14-11-19-42(32-37)43-20-12-22-45(33-43)54(49-26-9-7-24-47(49)48-25-8-10-27-50(48)54)46-23-13-21-44(34-46)52-35-51(40-17-5-2-6-18-40)56-53(57-52)41-30-28-39(29-31-41)38-15-3-1-4-16-38/h1-35H.
What are the key properties of 3-[3-[9-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile?
3-[3-[9-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]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 3-[3-[9-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoren-9-yl]phenyl]benzonitrile is sourced from PubChem (CID 146538977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).