3'-methyl-4'-(3-methyl-4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaenyl)spiro[thioxanthene-9,9'-xanthene]

C63H40OS — CID 157302108

IUPAC3'-methyl-4'-(3-methyl-4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaenyl)spiro[thioxanthene-9,9'-xanthene]
SMILESCc1ccc2c(c1-c1ccc3c4ccccc4c4cccc5c4=c4c(cccc4c3c1C)c1ccccc1c1ccccc51)Oc1ccccc1C21c2ccccc2Sc2ccccc21
InChIInChI=1S/C63H40OS/c1-37-33-36-54-62(64-55-30-12-9-27-51(55)63(54)52-28-10-13-31-56(52)65-57-32-14-11-29-53(57)63)58(37)39-34-35-49-45-22-8-7-21-44(45)47-24-15-23-46-42-19-5-3-17-40(42)41-18-4-6-20-43(41)48-25-16-26-50(59(49)38(39)2)61(48)60(46)47/h3-36H,1-2H3/b41-40-,46-42-,47-44-,48-43-,49-45-,59-50-,61-60?
InChIKeyRWDRADLNBOCMML-FMFDBDPPSA-N
MW845.08 g/mol
LogP17.13
Rot. Bonds1

About 3'-methyl-4'-(3-methyl-4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaenyl)spiro[thioxanthene-9,9'-xanthene]

3'-methyl-4'-(3-methyl-4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaenyl)spiro[thioxanthene-9,9'-xanthene] (PubChem CID 157302108) has the molecular formula C63H40OS and a molecular weight of 845.08 g/mol. Its IUPAC name is 3'-methyl-4'-(3-methyl-4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaenyl)spiro[thioxanthene-9,9'-xanthene].

Molecular Properties

Compound Name3'-methyl-4'-(3-methyl-4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaenyl)spiro[thioxanthene-9,9'-xanthene]
PubChem CID157302108
Molecular FormulaC63H40OS
Molecular Weight845.08 g/mol
Exact Mass844.28
IUPAC Name3'-methyl-4'-(3-methyl-4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaenyl)spiro[thioxanthene-9,9'-xanthene]
SMILESCc1ccc2c(c1-c1ccc3c4ccccc4c4cccc5c4=c4c(cccc4c3c1C)c1ccccc1c1ccccc51)Oc1ccccc1C21c2ccccc2Sc2ccccc21
InChIInChI=1S/C63H40OS/c1-37-33-36-54-62(64-55-30-12-9-27-51(55)63(54)52-28-10-13-31-56(52)65-57-32-14-11-29-53(57)63)58(37)39-34-35-49-45-22-8-7-21-44(45)47-24-15-23-46-42-19-5-3-17-40(42)41-18-4-6-20-43(41)48-25-16-26-50(59(49)38(39)2)61(48)60(46)47/h3-36H,1-2H3/b41-40-,46-42-,47-44-,48-43-,49-45-,59-50-,61-60?
InChIKeyRWDRADLNBOCMML-FMFDBDPPSA-N
XLogP17.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.08
LogP ≤ 517.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3'-methyl-4'-(3-methyl-4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaenyl)spiro[thioxanthene-9,9'-xanthene] with MolForge

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Related Compounds

3,9-dimethyl-4-(3-methyl-4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-9-(trideuteriomethyl)xanthene;10,10-dimethyl-4-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)benzo[b][1,4]benzoxasiline;9,9-dimethyl-4-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)thioxanthene;10-methyl-4-(4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1(34),2(7),3,5,8,10,12,14,16,18(36),19,21,23,25,27,29,31(35),32-octadecaenyl)-10-(trideuteriomethyl)benzo[b][1,4]benzoxasiline
CID 158633340
3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-9,9'-spirobi[xanthene]
CID 140947694
spiro[thioxanthene-9,9'-xanthene]
CID 59096341
11-methylspiro[benzo[c]fluorene-7,9'-thioxanthene]
CID 155036548
spiro[fluorene-9,9'-thioxanthene];spiro[fluorene-9,9'-xanthene]
CID 159396129
N-spiro[fluorene-9,9'-thioxanthene]-4-yl-N-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-4-amine
CID 138477586
N-naphthalen-1-yl-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-xanthene]-3-amine
CID 138476176
N-(4-phenylnaphthalen-1-yl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-4-amine
CID 138476782
N-(9,9'-spirobi[fluorene]-2-yl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-xanthene]-3-amine
CID 138477601
2,7-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4'-amine
CID 174287674
N-dibenzothiophen-4-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138476738
N-spiro[fluorene-9,9'-thioxanthene]-3-yl-N-spiro[fluorene-9,9'-xanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine;N-spiro[fluorene-9,9'-thioxanthene]-4-yl-N-spiro[fluorene-9,9'-xanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine;N-spiro[fluorene-9,9'-xanthene]-2-yl-N-spiro[fluorene-9,9'-xanthene]-3-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 160801103

Frequently Asked Questions

What is the IUPAC name of 3'-methyl-4'-(3-methyl-4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaenyl)spiro[thioxanthene-9,9'-xanthene]?
The IUPAC name of 3'-methyl-4'-(3-methyl-4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaenyl)spiro[thioxanthene-9,9'-xanthene] (CID 157302108) is 3'-methyl-4'-(3-methyl-4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaenyl)spiro[thioxanthene-9,9'-xanthene].
What is the SMILES notation for 3'-methyl-4'-(3-methyl-4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaenyl)spiro[thioxanthene-9,9'-xanthene]?
The canonical SMILES for 3'-methyl-4'-(3-methyl-4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaenyl)spiro[thioxanthene-9,9'-xanthene] is Cc1ccc2c(c1-c1ccc3c4ccccc4c4cccc5c4=c4c(cccc4c3c1C)c1ccccc1c1ccccc51)Oc1ccccc1C21c2ccccc2Sc2ccccc21.
What is the InChIKey of 3'-methyl-4'-(3-methyl-4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaenyl)spiro[thioxanthene-9,9'-xanthene]?
The InChIKey is RWDRADLNBOCMML-FMFDBDPPSA-N. The full InChI is InChI=1S/C63H40OS/c1-37-33-36-54-62(64-55-30-12-9-27-51(55)63(54)52-28-10-13-31-56(52)65-57-32-14-11-29-53(57)63)58(37)39-34-35-49-45-22-8-7-21-44(45)47-24-15-23-46-42-19-5-3-17-40(42)41-18-4-6-20-43(41)48-25-16-26-50(59(49)38(39)2)61(48)60(46)47/h3-36H,1-2H3/b41-40-,46-42-,47-44-,48-43-,49-45-,59-50-,61-60?.
What are the key properties of 3'-methyl-4'-(3-methyl-4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaenyl)spiro[thioxanthene-9,9'-xanthene]?
3'-methyl-4'-(3-methyl-4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaenyl)spiro[thioxanthene-9,9'-xanthene] has a molecular weight of 845.08 g/mol, XLogP of 17.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methyl-4'-(3-methyl-4-octacyclo[16.16.2.02,7.08,13.014,36.019,24.025,30.031,35]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaenyl)spiro[thioxanthene-9,9'-xanthene] is sourced from PubChem (CID 157302108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).