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

C56H33N5OS — CID 147868110

IUPAC2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3-c3cccc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)c3C43c4ccccc4Oc4ccccc43)n2)cc1
InChIInChI=1S/C56H33N5OS/c1-4-18-34(19-5-1)49-51-50(37-24-10-15-33-46(37)63-51)58-55(57-49)40-27-16-25-38-47-39(54-60-52(35-20-6-2-7-21-35)59-53(61-54)36-22-8-3-9-23-36)26-17-30-43(47)56(48(38)40)41-28-11-13-31-44(41)62-45-32-14-12-29-42(45)56/h1-33H
InChIKeyHYBKUKXXGSUJIL-UHFFFAOYSA-N
MW823.98 g/mol
LogP13.83
Rot. Bonds5

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

2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 147868110) has the molecular formula C56H33N5OS and a molecular weight of 823.98 g/mol. Its IUPAC name is 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID147868110
Molecular FormulaC56H33N5OS
Molecular Weight823.98 g/mol
Exact Mass823.24
IUPAC Name2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3-c3cccc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)c3C43c4ccccc4Oc4ccccc43)n2)cc1
InChIInChI=1S/C56H33N5OS/c1-4-18-34(19-5-1)49-51-50(37-24-10-15-33-46(37)63-51)58-55(57-49)40-27-16-25-38-47-39(54-60-52(35-20-6-2-7-21-35)59-53(61-54)36-22-8-3-9-23-36)26-17-30-43(47)56(48(38)40)41-28-11-13-31-44(41)62-45-32-14-12-29-42(45)56/h1-33H
InChIKeyHYBKUKXXGSUJIL-UHFFFAOYSA-N
XLogP13.83
TPSA73.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.98
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

2-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146689000
4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 153297833
2,4-diphenyl-6-[7-(6-phenylpyridazin-3-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-1,3,5-triazine;2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-5-phenyl-1,3,4-oxadiazole
CID 160816404
2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126671
2-(3-dibenzothiophen-4-ylphenyl)-4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazine
CID 166024927
2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126539
2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928738
2,7-diphenyl-4-(2-spiro[benzo[a]fluorene-11,9'-xanthene]-7-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 167126564
2-pyridin-3-yl-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126769
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 162059090
2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]-9,9-dimethyl-4-phenylindeno[2,1-d]pyrimidine;4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]-9,9-dimethyl-2-phenylindeno[2,1-d]pyrimidine;4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]-5-phenyl-1,3,4-oxadiazole;2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 161212444
2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928887

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 147868110) is 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3-c3cccc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)c3C43c4ccccc4Oc4ccccc43)n2)cc1.
What is the InChIKey of 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is HYBKUKXXGSUJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N5OS/c1-4-18-34(19-5-1)49-51-50(37-24-10-15-33-46(37)63-51)58-55(57-49)40-27-16-25-38-47-39(54-60-52(35-20-6-2-7-21-35)59-53(61-54)36-22-8-3-9-23-36)26-17-30-43(47)56(48(38)40)41-28-11-13-31-44(41)62-45-32-14-12-29-42(45)56/h1-33H.
What are the key properties of 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 823.98 g/mol, XLogP of 13.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 147868110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).