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

C204H140O3SSi2 — CID 158633340

IUPAC3,9-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
SMILESCC1(C)c2ccccc2Sc2c(-c3ccc4c(c3)c3cccc5c3-c3c(cccc3c3ccccc34)c3ccccc3c3ccccc53)cccc21.C[Si]1(C)c2ccccc2Oc2c(-c3ccc4c(c3)c3cccc5c3-c3c(cccc3c3ccccc34)c3ccccc3c3ccccc53)cccc21.[2H]C([2H])([2H])C1(C)c2ccccc2Oc2c1ccc(C)c2-c1ccc2c3ccccc3c3cccc4c3-c3c(cccc3c2c1C)c1ccccc1c1ccccc41.[2H]C([2H])([2H])[Si]1(C)c2ccccc2Oc2c(-c3ccc4c(c3)c3cccc5c3-c3c(cccc3c3ccccc34)c3ccccc3c3ccccc53)cccc21
InChIInChI=1S/C53H38O.C51H34S.2C50H34OSi/c1-31-27-30-46-52(54-47-26-12-11-25-45(47)53(46,3)4)48(31)33-28-29-43-39-20-10-9-19-38(39)41-22-13-21-40-36-17-7-5-15-34(36)35-16-6-8-18-37(35)42-23-14-24-44(49(43)32(33)2)51(42)50(40)41;1-51(2)45-25-9-10-27-47(45)52-50-32(20-13-26-46(50)51)31-28-29-39-35-16-5-8-19-38(35)41-22-11-21-40-36-17-6-3-14-33(36)34-15-4-7-18-37(34)42-23-12-24-43(44(39)30-31)49(42)48(40)41;2*1-52(2)46-26-10-9-25-45(46)51-50-32(20-13-27-47(50)52)31-28-29-39-35-16-5-8-19-38(35)41-22-11-21-40-36-17-6-3-14-33(36)34-15-4-7-18-37(34)42-23-12-24-43(44(39)30-31)49(42)48(40)41/h5-30H,1-4H3;3*3-30H,1-2H3/b35-34-,40-36-,41-38-,42-37-,43-39-,49-44-,51-50-;3*34-33-,39-35-,40-36-,41-38-,42-37-,44-43-,49-48-/i3D3;;1D3;
InChIKeyHZLPVKRZTYZNFX-YLKCTMQVSA-N
MW2733.64 g/mol
LogP55.45
Rot. Bonds6

About 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

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 (PubChem CID 158633340) has the molecular formula C204H140O3SSi2 and a molecular weight of 2733.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,9-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
PubChem CID158633340
Molecular FormulaC204H140O3SSi2
Molecular Weight2733.64 g/mol
Exact Mass2731.04
IUPAC Name3,9-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
SMILESCC1(C)c2ccccc2Sc2c(-c3ccc4c(c3)c3cccc5c3-c3c(cccc3c3ccccc34)c3ccccc3c3ccccc53)cccc21.C[Si]1(C)c2ccccc2Oc2c(-c3ccc4c(c3)c3cccc5c3-c3c(cccc3c3ccccc34)c3ccccc3c3ccccc53)cccc21.[2H]C([2H])([2H])C1(C)c2ccccc2Oc2c1ccc(C)c2-c1ccc2c3ccccc3c3cccc4c3-c3c(cccc3c2c1C)c1ccccc1c1ccccc41.[2H]C([2H])([2H])[Si]1(C)c2ccccc2Oc2c(-c3ccc4c(c3)c3cccc5c3-c3c(cccc3c3ccccc34)c3ccccc3c3ccccc53)cccc21
InChIInChI=1S/C53H38O.C51H34S.2C50H34OSi/c1-31-27-30-46-52(54-47-26-12-11-25-45(47)53(46,3)4)48(31)33-28-29-43-39-20-10-9-19-38(39)41-22-13-21-40-36-17-7-5-15-34(36)35-16-6-8-18-37(35)42-23-14-24-44(49(43)32(33)2)51(42)50(40)41;1-51(2)45-25-9-10-27-47(45)52-50-32(20-13-26-46(50)51)31-28-29-39-35-16-5-8-19-38(35)41-22-11-21-40-36-17-6-3-14-33(36)34-15-4-7-18-37(34)42-23-12-24-43(44(39)30-31)49(42)48(40)41;2*1-52(2)46-26-10-9-25-45(46)51-50-32(20-13-27-47(50)52)31-28-29-39-35-16-5-8-19-38(35)41-22-11-21-40-36-17-6-3-14-33(36)34-15-4-7-18-37(34)42-23-12-24-43(44(39)30-31)49(42)48(40)41/h5-30H,1-4H3;3*3-30H,1-2H3/b35-34-,40-36-,41-38-,42-37-,43-39-,49-44-,51-50-;3*34-33-,39-35-,40-36-,41-38-,42-37-,44-43-,49-48-/i3D3;;1D3;
InChIKeyHZLPVKRZTYZNFX-YLKCTMQVSA-N
XLogP55.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms210
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002733.64
LogP ≤ 555.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline
CID 123864613
4-[4-[4-(9,9-dimethylxanthen-4-yl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]-10,10-dimethylbenzo[b][1,4]benzoxasiline
CID 174068734
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
4-[4-[4-[9,9-bis(trideuteriomethyl)xanthen-4-yl]-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasiline
CID 168793202
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)-10,10'-spirobi[benzo[b][1,4]benzoxasiline]
CID 140961239
4-dibenzo-p-dioxin-1-yl-N,N-bis[4-(9,9-dimethylthioxanthen-4-yl)phenyl]aniline;4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline;4-(9,9-dimethylxanthen-4-yl)-N-[4-(9,9-dimethylxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline
CID 159730276
5,5,8,8-tetramethyl-N-(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-10-yl)-N-(5,5,8,8-tetramethylindeno[2,1-c]xanthen-10-yl)indeno[2,1-c]xanthen-10-amine
CID 118081312
N-(8,8-dimethylindeno[1,2-a]thianthren-10-yl)-8,8-dimethyl-N-[4-(5,5,8,8-tetramethylfluoreno[4,3-b][1,4]benzoxasilin-1-yl)phenyl]indeno[1,2-a]oxanthren-10-amine
CID 123954499
N-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-(9,9-dimethylxanthen-4-yl)phenoxathiin-1-amine
CID 123542124
9-[3-[4-methyl-3-[9-methyl-9-(trideuteriomethyl)xanthen-4-yl]-2-(trideuteriomethyl)phenyl]phenyl]carbazole
CID 158992744
N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-[4-(9,9-dimethylxanthen-4-yl)phenyl]-10-phenylphenoxazin-3-amine
CID 123731456
N-[4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)-4-phenylaniline
CID 123521859

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2Sc2c(-c3ccc4c(c3)c3cccc5c3-c3c(cccc3c3ccccc34)c3ccccc3c3ccccc53)cccc21.C[Si]1(C)c2ccccc2Oc2c(-c3ccc4c(c3)c3cccc5c3-c3c(cccc3c3ccccc34)c3ccccc3c3ccccc53)cccc21.[2H]C([2H])([2H])C1(C)c2ccccc2Oc2c1ccc(C)c2-c1ccc2c3ccccc3c3cccc4c3-c3c(cccc3c2c1C)c1ccccc1c1ccccc41.[2H]C([2H])([2H])[Si]1(C)c2ccccc2Oc2c(-c3ccc4c(c3)c3cccc5c3-c3c(cccc3c3ccccc34)c3ccccc3c3ccccc53)cccc21.
What is the InChIKey of 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?
The InChIKey is HZLPVKRZTYZNFX-YLKCTMQVSA-N. The full InChI is InChI=1S/C53H38O.C51H34S.2C50H34OSi/c1-31-27-30-46-52(54-47-26-12-11-25-45(47)53(46,3)4)48(31)33-28-29-43-39-20-10-9-19-38(39)41-22-13-21-40-36-17-7-5-15-34(36)35-16-6-8-18-37(35)42-23-14-24-44(49(43)32(33)2)51(42)50(40)41;1-51(2)45-25-9-10-27-47(45)52-50-32(20-13-26-46(50)51)31-28-29-39-35-16-5-8-19-38(35)41-22-11-21-40-36-17-6-3-14-33(36)34-15-4-7-18-37(34)42-23-12-24-43(44(39)30-31)49(42)48(40)41;2*1-52(2)46-26-10-9-25-45(46)51-50-32(20-13-27-47(50)52)31-28-29-39-35-16-5-8-19-38(35)41-22-11-21-40-36-17-6-3-14-33(36)34-15-4-7-18-37(34)42-23-12-24-43(44(39)30-31)49(42)48(40)41/h5-30H,1-4H3;3*3-30H,1-2H3/b35-34-,40-36-,41-38-,42-37-,43-39-,49-44-,51-50-;3*34-33-,39-35-,40-36-,41-38-,42-37-,44-43-,49-48-/i3D3;;1D3;.
What are the key properties of 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?
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 has a molecular weight of 2733.64 g/mol, XLogP of 55.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158633340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).