bis[3-(9,9-dimethylxanthen-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane

C51H46O2Si — CID 140831756

IUPACbis[3-(9,9-dimethylxanthen-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane
SMILES[2H]C([2H])([2H])c1ccc([Si](C)(c2ccccc2)c2ccc(C([2H])([2H])[2H])c(-c3cccc4c3Oc3ccccc3C4(C)C)c2)cc1-c1cccc2c1Oc1ccccc1C2(C)C
InChIInChI=1S/C51H46O2Si/c1-33-27-29-36(31-40(33)38-19-15-23-44-48(38)52-46-25-13-11-21-42(46)50(44,3)4)54(7,35-17-9-8-10-18-35)37-30-28-34(2)41(32-37)39-20-16-24-45-49(39)53-47-26-14-12-22-43(47)51(45,5)6/h8-32H,1-7H3/i1D3,2D3
InChIKeyDBTSLTYIRLGRAQ-WFGJKAKNSA-N
MW725.05 g/mol
LogP11.60
Rot. Bonds7

About bis[3-(9,9-dimethylxanthen-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane

bis[3-(9,9-dimethylxanthen-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane (PubChem CID 140831756) has the molecular formula C51H46O2Si and a molecular weight of 725.05 g/mol. Its IUPAC name is bis[3-(9,9-dimethylxanthen-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane.

Molecular Properties

Compound Namebis[3-(9,9-dimethylxanthen-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane
PubChem CID140831756
Molecular FormulaC51H46O2Si
Molecular Weight725.05 g/mol
Exact Mass724.36
IUPAC Namebis[3-(9,9-dimethylxanthen-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane
SMILES[2H]C([2H])([2H])c1ccc([Si](C)(c2ccccc2)c2ccc(C([2H])([2H])[2H])c(-c3cccc4c3Oc3ccccc3C4(C)C)c2)cc1-c1cccc2c1Oc1ccccc1C2(C)C
InChIInChI=1S/C51H46O2Si/c1-33-27-29-36(31-40(33)38-19-15-23-44-48(38)52-46-25-13-11-21-42(46)50(44,3)4)54(7,35-17-9-8-10-18-35)37-30-28-34(2)41(32-37)39-20-16-24-45-49(39)53-47-26-14-12-22-43(47)51(45,5)6/h8-32H,1-7H3/i1D3,2D3
InChIKeyDBTSLTYIRLGRAQ-WFGJKAKNSA-N
XLogP11.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.05
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-methyl-phenyl-[3-(5,5,6,6-tetramethylbenzo[b][1]benzoxepin-1-yl)-4-(trideuteriomethyl)phenyl]silane
CID 140937535
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
bis[4-tert-butyl-3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane;bis(4-tert-butyl-3-phenoxathiin-4-ylphenyl)-diphenylsilane;bis(4-tert-butyl-3-thianthren-1-ylphenyl)-diphenylsilane;3-tert-butyl-4-[3-[5-(3-tert-butyl-9,9-dimethylxanthen-4-yl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)phenyl]-9,9-dimethylxanthene
CID 157157714
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
4-[4-[4-(9,9-dimethylxanthen-4-yl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]-10,10-dimethylbenzo[b][1,4]benzoxasiline
CID 174068734
4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-diphenylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene
CID 155334577
bis(4-(9,9-dimethylxanthen-4-yl)-N-[4-(9,9-dimethylxanthen-4-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline);N-[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 158922186
4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-dinaphthalen-1-ylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene
CID 155333841
bis[3-[9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-4-yl]phenyl]-diphenylsilane
CID 140831734
4-(9,9-dimethylxanthen-4-yl)-N,N-bis[4-(2-phenylphenyl)phenyl]aniline
CID 90365685
N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-phenylaniline
CID 90365671
N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 90365643

Frequently Asked Questions

What is the IUPAC name of bis[3-(9,9-dimethylxanthen-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane?
The IUPAC name of bis[3-(9,9-dimethylxanthen-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane (CID 140831756) is bis[3-(9,9-dimethylxanthen-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane.
What is the SMILES notation for bis[3-(9,9-dimethylxanthen-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane?
The canonical SMILES for bis[3-(9,9-dimethylxanthen-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane is [2H]C([2H])([2H])c1ccc([Si](C)(c2ccccc2)c2ccc(C([2H])([2H])[2H])c(-c3cccc4c3Oc3ccccc3C4(C)C)c2)cc1-c1cccc2c1Oc1ccccc1C2(C)C.
What is the InChIKey of bis[3-(9,9-dimethylxanthen-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane?
The InChIKey is DBTSLTYIRLGRAQ-WFGJKAKNSA-N. The full InChI is InChI=1S/C51H46O2Si/c1-33-27-29-36(31-40(33)38-19-15-23-44-48(38)52-46-25-13-11-21-42(46)50(44,3)4)54(7,35-17-9-8-10-18-35)37-30-28-34(2)41(32-37)39-20-16-24-45-49(39)53-47-26-14-12-22-43(47)51(45,5)6/h8-32H,1-7H3/i1D3,2D3.
What are the key properties of bis[3-(9,9-dimethylxanthen-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane?
bis[3-(9,9-dimethylxanthen-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane has a molecular weight of 725.05 g/mol, XLogP of 11.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(9,9-dimethylxanthen-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane is sourced from PubChem (CID 140831756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).