2-phenyl-5-(2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)benzonitrile

C48H29N3O — CID 155767755

IUPAC2-phenyl-5-(2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)benzonitrile
SMILESN#Cc1cc(-c2cc(-c3cccc4c3Oc3ccccc3C43c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)ccc1-c1ccccc1
InChIInChI=1S/C48H29N3O/c49-30-34-28-33(26-27-35(34)31-14-3-1-4-15-31)43-29-44(51-47(50-43)32-16-5-2-6-17-32)38-20-13-24-42-46(38)52-45-25-12-11-23-41(45)48(42)39-21-9-7-18-36(39)37-19-8-10-22-40(37)48/h1-29H
InChIKeyVJVUDRUCKZWPHU-UHFFFAOYSA-N
MW663.78 g/mol
LogP11.49
Rot. Bonds4

About 2-phenyl-5-(2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)benzonitrile

2-phenyl-5-(2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)benzonitrile (PubChem CID 155767755) has the molecular formula C48H29N3O and a molecular weight of 663.78 g/mol. Its IUPAC name is 2-phenyl-5-(2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)benzonitrile.

Molecular Properties

Compound Name2-phenyl-5-(2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)benzonitrile
PubChem CID155767755
Molecular FormulaC48H29N3O
Molecular Weight663.78 g/mol
Exact Mass663.23
IUPAC Name2-phenyl-5-(2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)benzonitrile
SMILESN#Cc1cc(-c2cc(-c3cccc4c3Oc3ccccc3C43c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)ccc1-c1ccccc1
InChIInChI=1S/C48H29N3O/c49-30-34-28-33(26-27-35(34)31-14-3-1-4-15-31)43-29-44(51-47(50-43)32-16-5-2-6-17-32)38-20-13-24-42-46(38)52-45-25-12-11-23-41(45)48(42)39-21-9-7-18-36(39)37-19-8-10-22-40(37)48/h1-29H
InChIKeyVJVUDRUCKZWPHU-UHFFFAOYSA-N
XLogP11.49
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 137388535
2,4-bis(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 140947259
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 137388381
2,4-bis(3-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 130378990
2-phenyl-4-(2-phenylphenyl)-6-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 137388570
4-[4'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile;4-[4'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
CID 159371573
4-naphthalen-2-yl-2-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 140947149
2-[7-[6-[4-[3-[4-[7-(2-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 167177280
4,6-diphenyl-2-[2-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine;4,6-diphenyl-2-[4-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine;4-phenyl-6-(3-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine;4-phenyl-6-(4-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 158213395
2,4-diphenyl-6-(6-spiro[fluorene-9,9'-xanthene]-4'-yl-2-pyridinyl)pyrimidine
CID 130379985
4,6-bis(4-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 137388368
2-[7-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile;2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile;2-[4-[7-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]benzonitrile;2-[7-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile;2-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 160869138

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-(2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)benzonitrile?
The IUPAC name of 2-phenyl-5-(2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)benzonitrile (CID 155767755) is 2-phenyl-5-(2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)benzonitrile.
What is the SMILES notation for 2-phenyl-5-(2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)benzonitrile?
The canonical SMILES for 2-phenyl-5-(2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)benzonitrile is N#Cc1cc(-c2cc(-c3cccc4c3Oc3ccccc3C43c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)ccc1-c1ccccc1.
What is the InChIKey of 2-phenyl-5-(2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)benzonitrile?
The InChIKey is VJVUDRUCKZWPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3O/c49-30-34-28-33(26-27-35(34)31-14-3-1-4-15-31)43-29-44(51-47(50-43)32-16-5-2-6-17-32)38-20-13-24-42-46(38)52-45-25-12-11-23-41(45)48(42)39-21-9-7-18-36(39)37-19-8-10-22-40(37)48/h1-29H.
What are the key properties of 2-phenyl-5-(2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)benzonitrile?
2-phenyl-5-(2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)benzonitrile has a molecular weight of 663.78 g/mol, XLogP of 11.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 155767755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).