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

C62H37N5OS — CID 146689000

IUPAC2-[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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3C3(c5ccccc5Oc5ccccc53)c3ccc(-c5ccc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)cc5)cc3-4)n2)cc1
InChIInChI=1S/C62H37N5OS/c1-4-17-39(18-5-1)55-57-56(45-23-10-15-30-53(45)69-57)64-58(63-55)42-33-31-38(32-34-42)43-35-36-48-47(37-43)44-24-16-25-46(54(44)62(48)49-26-11-13-28-51(49)68-52-29-14-12-27-50(52)62)61-66-59(40-19-6-2-7-20-40)65-60(67-61)41-21-8-3-9-22-41/h1-37H
InChIKeyQBYHXJIRXJXLAX-UHFFFAOYSA-N
MW900.08 g/mol
LogP15.50
Rot. Bonds6

About 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

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 (PubChem CID 146689000) has the molecular formula C62H37N5OS and a molecular weight of 900.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID146689000
Molecular FormulaC62H37N5OS
Molecular Weight900.08 g/mol
Exact Mass899.27
IUPAC Name2-[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
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3C3(c5ccccc5Oc5ccccc53)c3ccc(-c5ccc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)cc5)cc3-4)n2)cc1
InChIInChI=1S/C62H37N5OS/c1-4-17-39(18-5-1)55-57-56(45-23-10-15-30-53(45)69-57)64-58(63-55)42-33-31-38(32-34-42)43-35-36-48-47(37-43)44-24-16-25-46(54(44)62(48)49-26-11-13-28-51(49)68-52-29-14-12-27-50(52)62)61-66-59(40-19-6-2-7-20-40)65-60(67-61)41-21-8-3-9-22-41/h1-37H
InChIKeyQBYHXJIRXJXLAX-UHFFFAOYSA-N
XLogP15.50
TPSA73.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.08
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[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-(4-naphthalen-1-ylphenyl)-4-(2'-phenylspiro[fluorene-9,9'-xanthene]-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928774
2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928738
2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126539
2-naphthalen-2-yl-4-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928833
4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126680
2-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928752
2-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 149001752
2-(2-phenylphenyl)-4-(4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-3'-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 167126816
2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126884
2-(4-diphenylphosphorylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126683

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3C3(c5ccccc5Oc5ccccc53)c3ccc(-c5ccc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)cc5)cc3-4)n2)cc1.
What is the InChIKey of 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?
The InChIKey is QBYHXJIRXJXLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H37N5OS/c1-4-17-39(18-5-1)55-57-56(45-23-10-15-30-53(45)69-57)64-58(63-55)42-33-31-38(32-34-42)43-35-36-48-47(37-43)44-24-16-25-46(54(44)62(48)49-26-11-13-28-51(49)68-52-29-14-12-27-50(52)62)61-66-59(40-19-6-2-7-20-40)65-60(67-61)41-21-8-3-9-22-41/h1-37H.
What are the key properties of 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?
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 has a molecular weight of 900.08 g/mol, XLogP of 15.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146689000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).