3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile

C47H28N4O — CID 158006206

IUPAC3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6ccccc6O5)c5ccccc5-c5ccccc54)n3)c2)c1
InChIInChI=1S/C47H28N4O/c48-29-30-12-10-15-32(26-30)33-16-11-17-34(27-33)45-49-44(31-13-2-1-3-14-31)50-46(51-45)35-24-25-43-41(28-35)47(40-22-8-9-23-42(40)52-43)38-20-6-4-18-36(38)37-19-5-7-21-39(37)47/h1-28H
InChIKeyUWLXGLOTIMASLD-UHFFFAOYSA-N
MW664.77 g/mol
LogP10.88
Rot. Bonds4

About 3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile

3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile (PubChem CID 158006206) has the molecular formula C47H28N4O and a molecular weight of 664.77 g/mol. Its IUPAC name is 3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
PubChem CID158006206
Molecular FormulaC47H28N4O
Molecular Weight664.77 g/mol
Exact Mass664.23
IUPAC Name3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6ccccc6O5)c5ccccc5-c5ccccc54)n3)c2)c1
InChIInChI=1S/C47H28N4O/c48-29-30-12-10-15-32(26-30)33-16-11-17-34(27-33)45-49-44(31-13-2-1-3-14-31)50-46(51-45)35-24-25-43-41(28-35)47(40-22-8-9-23-42(40)52-43)38-20-6-4-18-36(38)37-19-5-7-21-39(37)47/h1-28H
InChIKeyUWLXGLOTIMASLD-UHFFFAOYSA-N
XLogP10.88
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]benzonitrile
CID 146362387
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
3-[4-[4-[3-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 166031249
2-phenyl-4-[3-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine
CID 139521184
4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 171405748
3-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
CID 146362302
2-phenyl-4-(3-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 130380047
2,4-bis(3-phenylphenyl)-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130378933
4,6-bis(4-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 140947292
4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 146913231
2,4-diphenyl-6-[2-[2-[7'-[3-[4-phenyl-6-[3-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]phenyl]-1,3,5-triazine
CID 146343033
4-phenyl-6-(3-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379969

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile?
The IUPAC name of 3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile (CID 158006206) is 3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile?
The canonical SMILES for 3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile is N#Cc1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6ccccc6O5)c5ccccc5-c5ccccc54)n3)c2)c1.
What is the InChIKey of 3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile?
The InChIKey is UWLXGLOTIMASLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4O/c48-29-30-12-10-15-32(26-30)33-16-11-17-34(27-33)45-49-44(31-13-2-1-3-14-31)50-46(51-45)35-24-25-43-41(28-35)47(40-22-8-9-23-42(40)52-43)38-20-6-4-18-36(38)37-19-5-7-21-39(37)47/h1-28H.
What are the key properties of 3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile?
3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile has a molecular weight of 664.77 g/mol, XLogP of 10.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 158006206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).