2,4-diphenyl-6-(3-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-xanthene]-4-ylphenyl)-1,3,5-triazine

C52H31N3OS — CID 167340622

IUPAC2,4-diphenyl-6-(3-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4sc4cc6c(cc45)C4(c5ccccc5Oc5ccccc54)c4ccccc4-6)c3)n2)cc1
InChIInChI=1S/C52H31N3OS/c1-3-15-32(16-4-1)49-53-50(33-17-5-2-6-18-33)55-51(54-49)35-20-13-19-34(29-35)36-22-14-23-38-40-30-44-39(31-47(40)57-48(36)38)37-21-7-8-24-41(37)52(44)42-25-9-11-27-45(42)56-46-28-12-10-26-43(46)52/h1-31H
InChIKeySBIDVZYVBAUQQB-UHFFFAOYSA-N
MW745.91 g/mol
LogP13.38
Rot. Bonds4

About 2,4-diphenyl-6-(3-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-xanthene]-4-ylphenyl)-1,3,5-triazine

2,4-diphenyl-6-(3-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-xanthene]-4-ylphenyl)-1,3,5-triazine (PubChem CID 167340622) has the molecular formula C52H31N3OS and a molecular weight of 745.91 g/mol. Its IUPAC name is 2,4-diphenyl-6-(3-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-xanthene]-4-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-(3-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
PubChem CID167340622
Molecular FormulaC52H31N3OS
Molecular Weight745.91 g/mol
Exact Mass745.22
IUPAC Name2,4-diphenyl-6-(3-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4sc4cc6c(cc45)C4(c5ccccc5Oc5ccccc54)c4ccccc4-6)c3)n2)cc1
InChIInChI=1S/C52H31N3OS/c1-3-15-32(16-4-1)49-53-50(33-17-5-2-6-18-33)55-51(54-49)35-20-13-19-34(29-35)36-22-14-23-38-40-30-44-39(31-47(40)57-48(36)38)37-21-7-8-24-41(37)52(44)42-25-9-11-27-45(42)56-46-28-12-10-26-43(46)52/h1-31H
InChIKeySBIDVZYVBAUQQB-UHFFFAOYSA-N
XLogP13.38
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.91
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine
CID 166024897
2-(3-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine
CID 166024927
2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-xanthene]-3'-yl-1,3,5-triazine
CID 167340503
2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine
CID 167685716
2-(3-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine;2-(3-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine
CID 167700860
16-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene]
CID 164737390
21-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]
CID 164737353
17-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene]
CID 164737257
21-[4-[4-dibenzofuran-1-yl-6-[3-[6-[4-phenyl-6-(4-spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]-21-ylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]
CID 146615605
21-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-xanthene]
CID 147719611
2,4-diphenyl-6-spiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-9-yl-1,3,5-triazine
CID 167340545
2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928738

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-(3-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-xanthene]-4-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-(3-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-xanthene]-4-ylphenyl)-1,3,5-triazine (CID 167340622) is 2,4-diphenyl-6-(3-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-xanthene]-4-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-(3-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-xanthene]-4-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-(3-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-xanthene]-4-ylphenyl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc5c4sc4cc6c(cc45)C4(c5ccccc5Oc5ccccc54)c4ccccc4-6)c3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-(3-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-xanthene]-4-ylphenyl)-1,3,5-triazine?
The InChIKey is SBIDVZYVBAUQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3OS/c1-3-15-32(16-4-1)49-53-50(33-17-5-2-6-18-33)55-51(54-49)35-20-13-19-34(29-35)36-22-14-23-38-40-30-44-39(31-47(40)57-48(36)38)37-21-7-8-24-41(37)52(44)42-25-9-11-27-45(42)56-46-28-12-10-26-43(46)52/h1-31H.
What are the key properties of 2,4-diphenyl-6-(3-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-xanthene]-4-ylphenyl)-1,3,5-triazine?
2,4-diphenyl-6-(3-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-xanthene]-4-ylphenyl)-1,3,5-triazine has a molecular weight of 745.91 g/mol, XLogP of 13.38, 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-(3-spiro[fluoreno[3,2-b][1]benzothiole-11,9'-xanthene]-4-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 167340622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).