8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzo[b]fluorene-11,9'-xanthene]-2',4'-dicarbonitrile

C46H25N5O — CID 158377195

IUPAC8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzo[b]fluorene-11,9'-xanthene]-2',4'-dicarbonitrile
SMILESN#Cc1cc(C#N)c2c(c1)C1(c3ccccc3O2)c2ccccc2-c2cc3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3cc21
InChIInChI=1S/C46H25N5O/c47-26-28-21-34(27-48)42-40(22-28)46(38-17-9-10-18-41(38)52-42)37-16-8-7-15-35(37)36-24-31-19-20-32(23-33(31)25-39(36)46)45-50-43(29-11-3-1-4-12-29)49-44(51-45)30-13-5-2-6-14-30/h1-25H
InChIKeyFIHYNICGWKYOLO-UHFFFAOYSA-N
MW663.74 g/mol
LogP10.24
Rot. Bonds3

About 8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzo[b]fluorene-11,9'-xanthene]-2',4'-dicarbonitrile

8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzo[b]fluorene-11,9'-xanthene]-2',4'-dicarbonitrile (PubChem CID 158377195) has the molecular formula C46H25N5O and a molecular weight of 663.74 g/mol. Its IUPAC name is 8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzo[b]fluorene-11,9'-xanthene]-2',4'-dicarbonitrile.

Molecular Properties

Compound Name8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzo[b]fluorene-11,9'-xanthene]-2',4'-dicarbonitrile
PubChem CID158377195
Molecular FormulaC46H25N5O
Molecular Weight663.74 g/mol
Exact Mass663.21
IUPAC Name8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzo[b]fluorene-11,9'-xanthene]-2',4'-dicarbonitrile
SMILESN#Cc1cc(C#N)c2c(c1)C1(c3ccccc3O2)c2ccccc2-c2cc3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3cc21
InChIInChI=1S/C46H25N5O/c47-26-28-21-34(27-48)42-40(22-28)46(38-17-9-10-18-41(38)52-42)37-16-8-7-15-35(37)36-24-31-19-20-32(23-33(31)25-39(36)46)45-50-43(29-11-3-1-4-12-29)49-44(51-45)30-13-5-2-6-14-30/h1-25H
InChIKeyFIHYNICGWKYOLO-UHFFFAOYSA-N
XLogP10.24
TPSA95.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.74
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-diphenyl-6-spiro[benzo[b]fluorene-11,9'-xanthene]-8-yl-1,3,5-triazine
CID 163915981
2,4-diphenyl-6-spiro[benzo[b]xanthene-12,9'-fluorene]-9-yl-1,3,5-triazine
CID 163941114
2,4-diphenyl-6-(6-spiro[fluorene-9,9'-xanthene]-2-ylnaphthalen-2-yl)-1,3,5-triazine
CID 129263263
4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile
CID 139476228
4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazin-2-yl)benzonitrile
CID 155767812
4-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 171405748
5-[4-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]benzene-1,3-dicarbonitrile
CID 146362516
3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 158006206
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-carbonitrile;4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4-[2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 159819243
4-naphthalen-2-yl-2-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 140947149
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 153297866
4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 146913231

Frequently Asked Questions

What is the IUPAC name of 8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzo[b]fluorene-11,9'-xanthene]-2',4'-dicarbonitrile?
The IUPAC name of 8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzo[b]fluorene-11,9'-xanthene]-2',4'-dicarbonitrile (CID 158377195) is 8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzo[b]fluorene-11,9'-xanthene]-2',4'-dicarbonitrile.
What is the SMILES notation for 8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzo[b]fluorene-11,9'-xanthene]-2',4'-dicarbonitrile?
The canonical SMILES for 8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzo[b]fluorene-11,9'-xanthene]-2',4'-dicarbonitrile is N#Cc1cc(C#N)c2c(c1)C1(c3ccccc3O2)c2ccccc2-c2cc3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3cc21.
What is the InChIKey of 8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzo[b]fluorene-11,9'-xanthene]-2',4'-dicarbonitrile?
The InChIKey is FIHYNICGWKYOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H25N5O/c47-26-28-21-34(27-48)42-40(22-28)46(38-17-9-10-18-41(38)52-42)37-16-8-7-15-35(37)36-24-31-19-20-32(23-33(31)25-39(36)46)45-50-43(29-11-3-1-4-12-29)49-44(51-45)30-13-5-2-6-14-30/h1-25H.
What are the key properties of 8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzo[b]fluorene-11,9'-xanthene]-2',4'-dicarbonitrile?
8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzo[b]fluorene-11,9'-xanthene]-2',4'-dicarbonitrile has a molecular weight of 663.74 g/mol, XLogP of 10.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[benzo[b]fluorene-11,9'-xanthene]-2',4'-dicarbonitrile is sourced from PubChem (CID 158377195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).