10,10-dioxo-2-spiro[1,2,4b,5-tetrahydrofluorene-9,9'-fluorene]-2'-yl-7-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylthioxanthen-9-one

C63H42O3S — CID 123197571

IUPAC10,10-dioxo-2-spiro[1,2,4b,5-tetrahydrofluorene-9,9'-fluorene]-2'-yl-7-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylthioxanthen-9-one
SMILESO=C1c2cc(-c3ccc4c(c3)C3(C5=CC=CCC5C5=C3CCC=C5)c3ccccc3-4)ccc2S(=O)(=O)c2ccc(-c3ccc4c(c3)C3(C5=C(C=CCC5)c5ccccc53)c3ccccc3-4)cc21
InChIInChI=1S/C63H42O3S/c64-61-49-33-37(39-25-29-47-45-17-5-11-23-55(45)62(57(47)35-39)51-19-7-1-13-41(51)42-14-2-8-20-52(42)62)27-31-59(49)67(65,66)60-32-28-38(34-50(60)61)40-26-30-48-46-18-6-12-24-56(46)63(58(48)36-40)53-21-9-3-15-43(53)44-16-4-10-22-54(44)63/h1-7,9,11-14,16-19,21,23-36,43H,8,10,15,20,22H2
InChIKeyHTWAAWVMLFLASO-UHFFFAOYSA-N
MW879.09 g/mol
LogP14.26
Rot. Bonds2

About 10,10-dioxo-2-spiro[1,2,4b,5-tetrahydrofluorene-9,9'-fluorene]-2'-yl-7-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylthioxanthen-9-one

10,10-dioxo-2-spiro[1,2,4b,5-tetrahydrofluorene-9,9'-fluorene]-2'-yl-7-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylthioxanthen-9-one (PubChem CID 123197571) has the molecular formula C63H42O3S and a molecular weight of 879.09 g/mol. Its IUPAC name is 10,10-dioxo-2-spiro[1,2,4b,5-tetrahydrofluorene-9,9'-fluorene]-2'-yl-7-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylthioxanthen-9-one.

Molecular Properties

Compound Name10,10-dioxo-2-spiro[1,2,4b,5-tetrahydrofluorene-9,9'-fluorene]-2'-yl-7-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylthioxanthen-9-one
PubChem CID123197571
Molecular FormulaC63H42O3S
Molecular Weight879.09 g/mol
Exact Mass878.29
IUPAC Name10,10-dioxo-2-spiro[1,2,4b,5-tetrahydrofluorene-9,9'-fluorene]-2'-yl-7-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylthioxanthen-9-one
SMILESO=C1c2cc(-c3ccc4c(c3)C3(C5=CC=CCC5C5=C3CCC=C5)c3ccccc3-4)ccc2S(=O)(=O)c2ccc(-c3ccc4c(c3)C3(C5=C(C=CCC5)c5ccccc53)c3ccccc3-4)cc21
InChIInChI=1S/C63H42O3S/c64-61-49-33-37(39-25-29-47-45-17-5-11-23-55(45)62(57(47)35-39)51-19-7-1-13-41(51)42-14-2-8-20-52(42)62)27-31-59(49)67(65,66)60-32-28-38(34-50(60)61)40-26-30-48-46-18-6-12-24-56(46)63(58(48)36-40)53-21-9-3-15-43(53)44-16-4-10-22-54(44)63/h1-7,9,11-14,16-19,21,23-36,43H,8,10,15,20,22H2
InChIKeyHTWAAWVMLFLASO-UHFFFAOYSA-N
XLogP14.26
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.09
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 10,10-dioxo-2-spiro[1,2,4b,5-tetrahydrofluorene-9,9'-fluorene]-2'-yl-7-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylthioxanthen-9-one with MolForge

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Related Compounds

N-(4-phenylphenyl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-amine
CID 166861507
2-phenyl-3-(7'-pyridin-4-ylspiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-yl)quinoxaline
CID 163579355
10-phenyl-2-(10'-phenylspiro[1,2-dihydrofluorene-9,9'-acridine]-2'-yl)spiro[acridine-9,9'-fluorene]
CID 142356343
7-phenyl-9-[3-(3-phenylphenyl)phenyl]-9-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]-1,2-dihydrofluorene
CID 145189166
2-cyclohexa-1,3-dien-1-yl-9,9'-spirobi[fluorene]
CID 142381902
9-(9,9-diphenyl-7,8-dihydrofluoren-2-yl)-9-(4-methylphenyl)fluorene
CID 145328119
spiro[4,4a-dihydrofluorene-9,9'-fluorene]
CID 154012789
2'-(4-methylphenyl)spiro[1,2,5,6-tetrahydrofluorene-9,9'-fluorene]
CID 142508879
2-dibenzofuran-1-yl-4-phenyl-6-(8-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-yldibenzofuran-1-yl)-1,3,5-triazine
CID 174284587
9-(9,9-diphenyl-7,8-dihydrofluoren-2-yl)-10-(9,9-diphenylfluoren-2-yl)-2,6-difluoroanthracene
CID 89208399
spiro[3H-cyclopenta[a]indene-4,9'-fluorene]
CID 58879546
2,6-diphenyl-4-[3-(2-phenyl-4-spiro[1,2-dihydrofluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyridine
CID 174328025

Frequently Asked Questions

What is the IUPAC name of 10,10-dioxo-2-spiro[1,2,4b,5-tetrahydrofluorene-9,9'-fluorene]-2'-yl-7-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylthioxanthen-9-one?
The IUPAC name of 10,10-dioxo-2-spiro[1,2,4b,5-tetrahydrofluorene-9,9'-fluorene]-2'-yl-7-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylthioxanthen-9-one (CID 123197571) is 10,10-dioxo-2-spiro[1,2,4b,5-tetrahydrofluorene-9,9'-fluorene]-2'-yl-7-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylthioxanthen-9-one.
What is the SMILES notation for 10,10-dioxo-2-spiro[1,2,4b,5-tetrahydrofluorene-9,9'-fluorene]-2'-yl-7-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylthioxanthen-9-one?
The canonical SMILES for 10,10-dioxo-2-spiro[1,2,4b,5-tetrahydrofluorene-9,9'-fluorene]-2'-yl-7-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylthioxanthen-9-one is O=C1c2cc(-c3ccc4c(c3)C3(C5=CC=CCC5C5=C3CCC=C5)c3ccccc3-4)ccc2S(=O)(=O)c2ccc(-c3ccc4c(c3)C3(C5=C(C=CCC5)c5ccccc53)c3ccccc3-4)cc21.
What is the InChIKey of 10,10-dioxo-2-spiro[1,2,4b,5-tetrahydrofluorene-9,9'-fluorene]-2'-yl-7-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylthioxanthen-9-one?
The InChIKey is HTWAAWVMLFLASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42O3S/c64-61-49-33-37(39-25-29-47-45-17-5-11-23-55(45)62(57(47)35-39)51-19-7-1-13-41(51)42-14-2-8-20-52(42)62)27-31-59(49)67(65,66)60-32-28-38(34-50(60)61)40-26-30-48-46-18-6-12-24-56(46)63(58(48)36-40)53-21-9-3-15-43(53)44-16-4-10-22-54(44)63/h1-7,9,11-14,16-19,21,23-36,43H,8,10,15,20,22H2.
What are the key properties of 10,10-dioxo-2-spiro[1,2,4b,5-tetrahydrofluorene-9,9'-fluorene]-2'-yl-7-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylthioxanthen-9-one?
10,10-dioxo-2-spiro[1,2,4b,5-tetrahydrofluorene-9,9'-fluorene]-2'-yl-7-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylthioxanthen-9-one has a molecular weight of 879.09 g/mol, XLogP of 14.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dioxo-2-spiro[1,2,4b,5-tetrahydrofluorene-9,9'-fluorene]-2'-yl-7-spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-ylthioxanthen-9-one is sourced from PubChem (CID 123197571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).