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

C45H42O2Si — CID 168793202

IUPAC4-[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
SMILES[2H]C([2H])([2H])c1cc(-c2cccc3c2Oc2ccccc2C3(C([2H])([2H])[2H])C([2H])([2H])[2H])c(C([2H])([2H])[2H])cc1-c1cc(C([2H])([2H])[2H])c(-c2cccc3c2Oc2ccccc2[Si]3(C([2H])([2H])[2H])C([2H])([2H])[2H])cc1C([2H])([2H])[2H]
InChIInChI=1S/C45H42O2Si/c1-27-25-35(29(3)23-33(27)31-15-13-18-38-43(31)46-39-19-10-9-17-37(39)45(38,5)6)36-26-28(2)34(24-30(36)4)32-16-14-22-42-44(32)47-40-20-11-12-21-41(40)48(42,7)8/h9-26H,1-8H3/i1D3,2D3,3D3,4D3,5D3,6D3,7D3,8D3
InChIKeyZRPPCVNXZVFLKV-JFUAVBILSA-N
MW667.06 g/mol
LogP11.28
Rot. Bonds11

About 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

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 (PubChem CID 168793202) has the molecular formula C45H42O2Si and a molecular weight of 667.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID168793202
Molecular FormulaC45H42O2Si
Molecular Weight667.06 g/mol
Exact Mass666.45
IUPAC Name4-[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
SMILES[2H]C([2H])([2H])c1cc(-c2cccc3c2Oc2ccccc2C3(C([2H])([2H])[2H])C([2H])([2H])[2H])c(C([2H])([2H])[2H])cc1-c1cc(C([2H])([2H])[2H])c(-c2cccc3c2Oc2ccccc2[Si]3(C([2H])([2H])[2H])C([2H])([2H])[2H])cc1C([2H])([2H])[2H]
InChIInChI=1S/C45H42O2Si/c1-27-25-35(29(3)23-33(27)31-15-13-18-38-43(31)46-39-19-10-9-17-37(39)45(38,5)6)36-26-28(2)34(24-30(36)4)32-16-14-22-42-44(32)47-40-20-11-12-21-41(40)48(42,7)8/h9-26H,1-8H3/i1D3,2D3,3D3,4D3,5D3,6D3,7D3,8D3
InChIKeyZRPPCVNXZVFLKV-JFUAVBILSA-N
XLogP11.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.06
LogP ≤ 511.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[4-[4-(9,9-dimethylxanthen-4-yl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]-10,10-dimethylbenzo[b][1,4]benzoxasiline
CID 174068734
bis[3-(9,9-dimethylxanthen-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane
CID 140831756
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
4-[4-[4-phenoxathiin-4-yl-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]phenoxathiine
CID 140831758
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
1-[3-[3-(9,9-dimethylxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-6,6-dimethylbenzo[b][1,4]benzodioxepine
CID 140937561
bis[4-[10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-3-(1-deuteriocyclopentyl)phenyl]-diphenylsilane
CID 168793219
N-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-(9,9-dimethylxanthen-4-yl)phenoxathiin-1-amine
CID 123542124
bis(4-tert-butyl-3-dibenzo-p-dioxin-1-ylphenyl)-diphenylsilane;bis[4-tert-butyl-3-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)phenyl]-diphenylsilane;bis(4-tert-butyl-3-phenoxathiin-4-ylphenyl)-diphenylsilane;1-[4-[4-thianthren-1-yl-2,5-bis(trideuteriomethyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]thianthrene
CID 158745587
bis[4-(1-deuteriocyclopentyl)-3-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]phenyl]-diphenylsilane
CID 159535111
10,10-dimethyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-3-(trideuteriomethyl)benzo[b][1,4]benzoxasiline
CID 140947679
4-[3-[3-([1]benzothiolo[2,3-b][1]benzothiol-4-yl)-2,4-bis(trideuteriomethyl)phenyl]-2,6-bis(trideuteriomethyl)phenyl]-9,9-bis(trideuteriomethyl)xanthene
CID 168793067

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1cc(-c2cccc3c2Oc2ccccc2C3(C([2H])([2H])[2H])C([2H])([2H])[2H])c(C([2H])([2H])[2H])cc1-c1cc(C([2H])([2H])[2H])c(-c2cccc3c2Oc2ccccc2[Si]3(C([2H])([2H])[2H])C([2H])([2H])[2H])cc1C([2H])([2H])[2H].
What is the InChIKey of 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?
The InChIKey is ZRPPCVNXZVFLKV-JFUAVBILSA-N. The full InChI is InChI=1S/C45H42O2Si/c1-27-25-35(29(3)23-33(27)31-15-13-18-38-43(31)46-39-19-10-9-17-37(39)45(38,5)6)36-26-28(2)34(24-30(36)4)32-16-14-22-42-44(32)47-40-20-11-12-21-41(40)48(42,7)8/h9-26H,1-8H3/i1D3,2D3,3D3,4D3,5D3,6D3,7D3,8D3.
What are the key properties of 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?
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 has a molecular weight of 667.06 g/mol, XLogP of 11.28, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168793202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).