4-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile

C54H33N3O — CID 139476262

IUPAC4-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cccc3c2-c2cc(-c4cc(-c5cccc(-c6ccccc6)c5)nc(-c5ccccc5)n4)ccc2C32c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C54H33N3O/c55-34-35-25-27-37(28-26-35)42-19-12-22-47-52(42)43-32-41(29-30-44(43)54(47)45-20-7-9-23-50(45)58-51-24-10-8-21-46(51)54)49-33-48(56-53(57-49)38-15-5-2-6-16-38)40-18-11-17-39(31-40)36-13-3-1-4-14-36/h1-33H
InChIKeyUDGCIYARHCFSGY-UHFFFAOYSA-N
MW739.88 g/mol
LogP13.15
Rot. Bonds5

About 4-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile

4-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile (PubChem CID 139476262) has the molecular formula C54H33N3O and a molecular weight of 739.88 g/mol. Its IUPAC name is 4-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
PubChem CID139476262
Molecular FormulaC54H33N3O
Molecular Weight739.88 g/mol
Exact Mass739.26
IUPAC Name4-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cccc3c2-c2cc(-c4cc(-c5cccc(-c6ccccc6)c5)nc(-c5ccccc5)n4)ccc2C32c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C54H33N3O/c55-34-35-25-27-37(28-26-35)42-19-12-22-47-52(42)43-32-41(29-30-44(43)54(47)45-20-7-9-23-50(45)58-51-24-10-8-21-46(51)54)49-33-48(56-53(57-49)38-15-5-2-6-16-38)40-18-11-17-39(31-40)36-13-3-1-4-14-36/h1-33H
InChIKeyUDGCIYARHCFSGY-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

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;4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile
CID 160882389
4-[4-[3-[2-[3-[6'-cyano-4-[3-[4-[6-[3-(6'-cyanospiro[fluorene-9,9'-xanthene]-3'-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]-6'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile
CID 163794326
4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 171405748
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
6'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile
CID 146362571
6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-carbonitrile
CID 146362194
4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 146913231
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-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4-[4-[4-(4,6-diphenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]naphthalen-1-yl]benzonitrile;4-[4-[4-(4,6-diphenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]benzonitrile;4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile
CID 157175099
4-[6-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
CID 156675431
4-[2'-[4-(4-naphthalen-1-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile
CID 166738009
2-phenyl-4-(3-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 130380047

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile?
The IUPAC name of 4-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile (CID 139476262) is 4-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile.
What is the SMILES notation for 4-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile?
The canonical SMILES for 4-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile is N#Cc1ccc(-c2cccc3c2-c2cc(-c4cc(-c5cccc(-c6ccccc6)c5)nc(-c5ccccc5)n4)ccc2C32c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 4-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile?
The InChIKey is UDGCIYARHCFSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3O/c55-34-35-25-27-37(28-26-35)42-19-12-22-47-52(42)43-32-41(29-30-44(43)54(47)45-20-7-9-23-50(45)58-51-24-10-8-21-46(51)54)49-33-48(56-53(57-49)38-15-5-2-6-16-38)40-18-11-17-39(31-40)36-13-3-1-4-14-36/h1-33H.
What are the key properties of 4-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile?
4-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4-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-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile is sourced from PubChem (CID 139476262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).