bis[3-[9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-4-yl]phenyl]-diphenylsilane

C58H52O2Si — CID 140831734

IUPACbis[3-[9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-4-yl]phenyl]-diphenylsilane
SMILES[2H]C([2H])([2H])c1ccc2c(c1)Oc1c(ccc(C([2H])([2H])[2H])c1-c1cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-c4c(C([2H])([2H])[2H])ccc5c4Oc4cc(C([2H])([2H])[2H])ccc4C5(C)C)c3)c1)C2(C)C
InChIInChI=1S/C58H52O2Si/c1-37-25-29-47-51(33-37)59-55-49(57(47,5)6)31-27-39(3)53(55)41-17-15-23-45(35-41)61(43-19-11-9-12-20-43,44-21-13-10-14-22-44)46-24-16-18-42(36-46)54-40(4)28-32-50-56(54)60-52-34-38(2)26-30-48(52)58(50,7)8/h9-36H,1-8H3/i1D3,2D3,3D3,4D3
InChIKeyKQQIBAZYDQOGQR-MGKWXGLJSA-N
MW821.21 g/mol
LogP12.49
Rot. Bonds10

About bis[3-[9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-4-yl]phenyl]-diphenylsilane

bis[3-[9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-4-yl]phenyl]-diphenylsilane (PubChem CID 140831734) has the molecular formula C58H52O2Si and a molecular weight of 821.21 g/mol. Its IUPAC name is bis[3-[9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-4-yl]phenyl]-diphenylsilane.

Molecular Properties

Compound Namebis[3-[9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-4-yl]phenyl]-diphenylsilane
PubChem CID140831734
Molecular FormulaC58H52O2Si
Molecular Weight821.21 g/mol
Exact Mass820.45
IUPAC Namebis[3-[9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-4-yl]phenyl]-diphenylsilane
SMILES[2H]C([2H])([2H])c1ccc2c(c1)Oc1c(ccc(C([2H])([2H])[2H])c1-c1cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-c4c(C([2H])([2H])[2H])ccc5c4Oc4cc(C([2H])([2H])[2H])ccc4C5(C)C)c3)c1)C2(C)C
InChIInChI=1S/C58H52O2Si/c1-37-25-29-47-51(33-37)59-55-49(57(47,5)6)31-27-39(3)53(55)41-17-15-23-45(35-41)61(43-19-11-9-12-20-43,44-21-13-10-14-22-44)46-24-16-18-42(36-46)54-40(4)28-32-50-56(54)60-52-34-38(2)26-30-48(52)58(50,7)8/h9-36H,1-8H3/i1D3,2D3,3D3,4D3
InChIKeyKQQIBAZYDQOGQR-MGKWXGLJSA-N
XLogP12.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.21
LogP ≤ 512.49
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

bis[4-tert-butyl-3-[9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-4-yl]phenyl]-diphenylsilane;bis[3-[9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-4-yl]-4-(trideuteriomethyl)phenyl]-diphenylsilane;[4-tert-butyl-3-[6-(1,1-dideuterioethyl)-9,9-dimethyl-3-(trideuteriomethyl)xanthen-4-yl]phenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane;[4-(1-deuteriocyclopentyl)-3-[6-(1,1-dideuterioethyl)-9,9-dimethyl-3-(trideuteriomethyl)xanthen-4-yl]phenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane
CID 159385068
bis[3-(9,9-dimethylxanthen-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane
CID 140831756
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
6-(1,1-dideuterioethyl)-9,9-dimethyl-2-tetraphenylen-2-yl-3-(trideuteriomethyl)xanthene;(9,9-dimethylxanthen-4-yl)-[3-(9,9-dimethylxanthen-4-yl)phenyl]-diphenylsilane;4'-tetraphenylen-2-yl-3',6'-bis(trideuteriomethyl)spiro[9H-anthracene-10,9'-thioxanthene];4'-tetraphenylen-2-yl-3',7'-bis(trideuteriomethyl)spiro[10H-benzo[b][1]benzosiline-5,10'-benzo[b][1,4]benzothiasiline]
CID 157296608
(3-bromophenyl)-(9,9-dimethylxanthen-4-yl)-diphenylsilane
CID 140920039
[9,9-dimethyl-7-[10-[4-(10-phenylanthracen-9-yl)phenyl]anthracen-9-yl]fluoren-2-yl]-triphenylsilane
CID 122381660
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-[5-tetraphenylen-2-yl-3,6,9,9-tetrakis(trideuteriomethyl)xanthen-2-yl]-3-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzoxazole
CID 167413395
2-[3,7,10,10-tetrakis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-6-tetraphenylen-2-yl-3,7,10,10-tetrakis(trideuteriomethyl)benzo[b][1,4]benzoxasiline
CID 168793005
5-[6-tert-butyl-9,9-dimethyl-5-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]xanthen-2-yl]benzimidazolo[1,2-a]benzimidazole;3-(1-deuteriocyclopentyl)-9,9-dimethyl-4-[3-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]xanthene;9,9-dimethyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-3-(trideuteriomethyl)xanthene;3,9,9-trimethyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]xanthene
CID 159548130
4-[3-[6-[3,9-dimethyl-9-(trideuteriomethyl)xanthen-4-yl]-3-(trideuteriomethyl)-2-pyridinyl]-4-(trideuteriomethyl)phenyl]-3-methylbenzimidazolo[2,1-b][1,3]benzothiazole
CID 161368594
[3-[diphenyl-(3-phenylphenyl)silyl]-5-methylphenyl]-diphenyl-(3-phenylphenyl)silane
CID 170660172

Frequently Asked Questions

What is the IUPAC name of bis[3-[9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-4-yl]phenyl]-diphenylsilane?
The IUPAC name of bis[3-[9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-4-yl]phenyl]-diphenylsilane (CID 140831734) is bis[3-[9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-4-yl]phenyl]-diphenylsilane.
What is the SMILES notation for bis[3-[9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-4-yl]phenyl]-diphenylsilane?
The canonical SMILES for bis[3-[9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-4-yl]phenyl]-diphenylsilane is [2H]C([2H])([2H])c1ccc2c(c1)Oc1c(ccc(C([2H])([2H])[2H])c1-c1cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(-c4c(C([2H])([2H])[2H])ccc5c4Oc4cc(C([2H])([2H])[2H])ccc4C5(C)C)c3)c1)C2(C)C.
What is the InChIKey of bis[3-[9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-4-yl]phenyl]-diphenylsilane?
The InChIKey is KQQIBAZYDQOGQR-MGKWXGLJSA-N. The full InChI is InChI=1S/C58H52O2Si/c1-37-25-29-47-51(33-37)59-55-49(57(47,5)6)31-27-39(3)53(55)41-17-15-23-45(35-41)61(43-19-11-9-12-20-43,44-21-13-10-14-22-44)46-24-16-18-42(36-46)54-40(4)28-32-50-56(54)60-52-34-38(2)26-30-48(52)58(50,7)8/h9-36H,1-8H3/i1D3,2D3,3D3,4D3.
What are the key properties of bis[3-[9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-4-yl]phenyl]-diphenylsilane?
bis[3-[9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-4-yl]phenyl]-diphenylsilane has a molecular weight of 821.21 g/mol, XLogP of 12.49, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-4-yl]phenyl]-diphenylsilane is sourced from PubChem (CID 140831734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).