4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile

C54H33N3O — CID 146913231

IUPAC4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)C2(c4ccccc4Oc4ccc(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)cc42)c2ccccc2-3)cc1
InChIInChI=1S/C54H33N3O/c55-34-35-19-21-36(22-20-35)41-27-29-44-43-15-7-8-16-45(43)54(47(44)31-41)46-17-9-10-18-51(46)58-52-30-28-42(32-48(52)54)37-23-25-40(26-24-37)53-56-49(38-11-3-1-4-12-38)33-50(57-53)39-13-5-2-6-14-39/h1-33H
InChIKeyABSIIGSYWJRUBA-UHFFFAOYSA-N
MW739.88 g/mol
LogP13.15
Rot. Bonds5

About 4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile

4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile (PubChem CID 146913231) has the molecular formula C54H33N3O and a molecular weight of 739.88 g/mol. Its IUPAC name is 4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
PubChem CID146913231
Molecular FormulaC54H33N3O
Molecular Weight739.88 g/mol
Exact Mass739.26
IUPAC Name4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)C2(c4ccccc4Oc4ccc(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)cc42)c2ccccc2-3)cc1
InChIInChI=1S/C54H33N3O/c55-34-35-19-21-36(22-20-35)41-27-29-44-43-15-7-8-16-45(43)54(47(44)31-41)46-17-9-10-18-51(46)58-52-30-28-42(32-48(52)54)37-23-25-40(26-24-37)53-56-49(38-11-3-1-4-12-38)33-50(57-53)39-13-5-2-6-14-39/h1-33H
InChIKeyABSIIGSYWJRUBA-UHFFFAOYSA-N
XLogP13.15
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.88
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-diphenyl-6-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379698
4-[2'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile;4-[4-[2'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]benzonitrile;4-[2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile;4-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile;4-[4-[2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]phenyl]benzonitrile
CID 158157997
4-[4-[7'-[4-[4-[4-[4-[3-[7'-(4-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]benzonitrile
CID 146362742
4-phenyl-6-(3-phenylphenyl)-2-[4-[7'-[3-[4-[6-(4-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine
CID 155443385
4-phenyl-6-(3-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379969
2-phenyl-4-(3-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379672
2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2-ylpyrimidine
CID 139306316
2-phenyl-4-(3-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 130380047
4,6-bis(4-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 140947292
3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 158006206
4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 171405748
4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 140947343

Frequently Asked Questions

What is the IUPAC name of 4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile?
The IUPAC name of 4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile (CID 146913231) is 4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile.
What is the SMILES notation for 4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile?
The canonical SMILES for 4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)C2(c4ccccc4Oc4ccc(-c5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5)cc42)c2ccccc2-3)cc1.
What is the InChIKey of 4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile?
The InChIKey is ABSIIGSYWJRUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3O/c55-34-35-19-21-36(22-20-35)41-27-29-44-43-15-7-8-16-45(43)54(47(44)31-41)46-17-9-10-18-51(46)58-52-30-28-42(32-48(52)54)37-23-25-40(26-24-37)53-56-49(38-11-3-1-4-12-38)33-50(57-53)39-13-5-2-6-14-39/h1-33H.
What are the key properties of 4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile?
4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile has a molecular weight of 739.88 g/mol, XLogP of 13.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile is sourced from PubChem (CID 146913231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).