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

C56H33N5OS — CID 153297833

IUPAC4-[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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3C3(c5ccccc5Oc5ccccc53)c3cc(-c5nc(-c6ccccc6)nc6c5sc5ccccc56)ccc3-4)n2)cc1
InChIInChI=1S/C56H33N5OS/c1-4-17-34(18-5-1)52-57-49(51-50(58-52)40-23-10-15-30-47(40)63-51)37-31-32-38-39-24-16-25-41(55-60-53(35-19-6-2-7-20-35)59-54(61-55)36-21-8-3-9-22-36)48(39)56(44(38)33-37)42-26-11-13-28-45(42)62-46-29-14-12-27-43(46)56/h1-33H
InChIKeyBYVDPDJQOYNKEI-UHFFFAOYSA-N
MW823.98 g/mol
LogP13.83
Rot. Bonds5

About 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

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 (PubChem CID 153297833) has the molecular formula C56H33N5OS and a molecular weight of 823.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID153297833
Molecular FormulaC56H33N5OS
Molecular Weight823.98 g/mol
Exact Mass823.24
IUPAC Name4-[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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3C3(c5ccccc5Oc5ccccc53)c3cc(-c5nc(-c6ccccc6)nc6c5sc5ccccc56)ccc3-4)n2)cc1
InChIInChI=1S/C56H33N5OS/c1-4-17-34(18-5-1)52-57-49(51-50(58-52)40-23-10-15-30-47(40)63-51)37-31-32-38-39-24-16-25-41(55-60-53(35-19-6-2-7-20-35)59-54(61-55)36-21-8-3-9-22-36)48(39)56(44(38)33-37)42-26-11-13-28-45(42)62-46-29-14-12-27-43(46)56/h1-33H
InChIKeyBYVDPDJQOYNKEI-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 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 with MolForge

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Related Compounds

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-[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
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
2-(10-phenylanthracen-9-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126480
2-naphthalen-2-yl-4-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928885
2-(4-naphthalen-1-ylphenyl)-4-(2'-phenylspiro[fluorene-9,9'-xanthene]-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928774
2-naphthalen-1-yl-4-[2-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928850
2,4-diphenyl-6-(7-phenylspiro[fluorene-9,9'-xanthene]-1-yl)-1,3,5-triazine
CID 154596998
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-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine
CID 166024897
2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126671

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3C3(c5ccccc5Oc5ccccc53)c3cc(-c5nc(-c6ccccc6)nc6c5sc5ccccc56)ccc3-4)n2)cc1.
What is the InChIKey of 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?
The InChIKey is BYVDPDJQOYNKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N5OS/c1-4-17-34(18-5-1)52-57-49(51-50(58-52)40-23-10-15-30-47(40)63-51)37-31-32-38-39-24-16-25-41(55-60-53(35-19-6-2-7-20-35)59-54(61-55)36-21-8-3-9-22-36)48(39)56(44(38)33-37)42-26-11-13-28-45(42)62-46-29-14-12-27-43(46)56/h1-33H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 153297833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).