2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine

C48H29N3OS — CID 167340637

IUPAC2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6O5)c5ccccc5-c5cc6ccsc6cc54)cc3)n2)cc1
InChIInChI=1S/C48H29N3OS/c1-3-11-31(12-4-1)45-49-46(32-13-5-2-6-14-32)51-47(50-45)33-21-19-30(20-22-33)34-23-24-43-41(28-34)48(39-17-9-10-18-42(39)52-43)38-16-8-7-15-36(38)37-27-35-25-26-53-44(35)29-40(37)48/h1-29H
InChIKeyAPAZXKCDQOSKRE-UHFFFAOYSA-N
MW695.85 g/mol
LogP12.22
Rot. Bonds4

About 2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine

2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine (PubChem CID 167340637) has the molecular formula C48H29N3OS and a molecular weight of 695.85 g/mol. Its IUPAC name is 2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine
PubChem CID167340637
Molecular FormulaC48H29N3OS
Molecular Weight695.85 g/mol
Exact Mass695.20
IUPAC Name2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6O5)c5ccccc5-c5cc6ccsc6cc54)cc3)n2)cc1
InChIInChI=1S/C48H29N3OS/c1-3-11-31(12-4-1)45-49-46(32-13-5-2-6-14-32)51-47(50-45)33-21-19-30(20-22-33)34-23-24-43-41(28-34)48(39-17-9-10-18-42(39)52-43)38-16-8-7-15-36(38)37-27-35-25-26-53-44(35)29-40(37)48/h1-29H
InChIKeyAPAZXKCDQOSKRE-UHFFFAOYSA-N
XLogP12.22
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.85
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenyl-4-[3-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine
CID 139521184
2,4-diphenyl-6-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379698
2-phenyl-4-(3-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 130380047
2-phenyl-4-(3-phenylphenyl)-6-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-1,3,5-triazine
CID 134571369
2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 149347956
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 139521262
2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine;2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazine
CID 160749645
4-phenyl-6-(3-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379969
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
2-phenyl-4-(3-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379672
2,4-diphenyl-6-(6-spiro[fluorene-9,9'-xanthene]-2-ylnaphthalen-2-yl)-1,3,5-triazine
CID 129263263
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

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine (CID 167340637) is 2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(c4)C4(c6ccccc6O5)c5ccccc5-c5cc6ccsc6cc54)cc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine?
The InChIKey is APAZXKCDQOSKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3OS/c1-3-11-31(12-4-1)45-49-46(32-13-5-2-6-14-32)51-47(50-45)33-21-19-30(20-22-33)34-23-24-43-41(28-34)48(39-17-9-10-18-42(39)52-43)38-16-8-7-15-36(38)37-27-35-25-26-53-44(35)29-40(37)48/h1-29H.
What are the key properties of 2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine?
2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine has a molecular weight of 695.85 g/mol, XLogP of 12.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 167340637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).