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

C48H29N3OS — CID 167340474

IUPAC2,4-diphenyl-6-(4-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5c(c6ccsc46)-c4ccccc4C54c5ccccc5Oc5ccccc54)cc3)n2)cc1
InChIInChI=1S/C48H29N3OS/c1-3-13-31(14-4-1)45-49-46(32-15-5-2-6-16-32)51-47(50-45)33-25-23-30(24-26-33)36-29-40-43(35-27-28-53-44(35)36)34-17-7-8-18-37(34)48(40)38-19-9-11-21-41(38)52-42-22-12-10-20-39(42)48/h1-29H
InChIKeyHNRMXROOAUEGEX-UHFFFAOYSA-N
MW695.85 g/mol
LogP12.22
Rot. Bonds4

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

2,4-diphenyl-6-(4-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-ylphenyl)-1,3,5-triazine (PubChem CID 167340474) 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-e][1]benzothiole-6,9'-xanthene]-4-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-(4-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
PubChem CID167340474
Molecular FormulaC48H29N3OS
Molecular Weight695.85 g/mol
Exact Mass695.20
IUPAC Name2,4-diphenyl-6-(4-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5c(c6ccsc46)-c4ccccc4C54c5ccccc5Oc5ccccc54)cc3)n2)cc1
InChIInChI=1S/C48H29N3OS/c1-3-13-31(14-4-1)45-49-46(32-15-5-2-6-16-32)51-47(50-45)33-25-23-30(24-26-33)36-29-40-43(35-27-28-53-44(35)36)34-17-7-8-18-37(34)48(40)38-19-9-11-21-41(38)52-42-22-12-10-20-39(42)48/h1-29H
InChIKeyHNRMXROOAUEGEX-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-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 146326888
1-methyl-2,4-diphenyl-6-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-yl-2H-pyrimidine
CID 163776793
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 139521262
4-[4'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-5-yl]benzonitrile
CID 157175356
4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]benzonitrile
CID 161128839
2,4-diphenyl-6-[6-[4-(4-phenylphenyl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,3,5-triazine
CID 154596947
2-phenyl-4-(3-phenylphenyl)-6-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-1,3,5-triazine
CID 146326904
2,4-diphenyl-6-(4-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]-11-ylphenyl)pyrimidine
CID 148773177
2-(2-phenylphenyl)-4,6-di(spiro[fluorene-9,9'-xanthene]-2'-yl)-1,3,5-triazine
CID 174271533
2,4-diphenyl-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylnaphthalen-1-yl)-1,3,5-triazine
CID 130379641
2,4-diphenyl-6-(4-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-2'-ylphenyl)-1,3,5-triazine
CID 167340637
4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine
CID 161372261

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-(4-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-(4-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-ylphenyl)-1,3,5-triazine (CID 167340474) is 2,4-diphenyl-6-(4-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-(4-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-(4-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-ylphenyl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5c(c6ccsc46)-c4ccccc4C54c5ccccc5Oc5ccccc54)cc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-(4-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-ylphenyl)-1,3,5-triazine?
The InChIKey is HNRMXROOAUEGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3OS/c1-3-13-31(14-4-1)45-49-46(32-15-5-2-6-16-32)51-47(50-45)33-25-23-30(24-26-33)36-29-40-43(35-27-28-53-44(35)36)34-17-7-8-18-37(34)48(40)38-19-9-11-21-41(38)52-42-22-12-10-20-39(42)48/h1-29H.
What are the key properties of 2,4-diphenyl-6-(4-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-ylphenyl)-1,3,5-triazine?
2,4-diphenyl-6-(4-spiro[indeno[1,2-e][1]benzothiole-6,9'-xanthene]-4-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-e][1]benzothiole-6,9'-xanthene]-4-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 167340474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).