bis[4-[10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-3-(1-deuteriocyclopentyl)phenyl]-diphenylsilane

C62H60O2Si3 — CID 168793219

IUPACbis[4-[10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-3-(1-deuteriocyclopentyl)phenyl]-diphenylsilane
SMILES[2H]C1(c2cc([Si](c3ccccc3)(c3ccccc3)c3ccc(-c4cccc5c4Oc4ccccc4[Si]5(C([2H])([2H])[2H])C([2H])([2H])[2H])c(C4([2H])CCCC4)c3)ccc2-c2cccc3c2Oc2ccccc2[Si]3(C([2H])([2H])[2H])C([2H])([2H])[2H])CCCC1
InChIInChI=1S/C62H60O2Si3/c1-65(2)57-33-17-15-31-55(57)63-61-51(29-19-35-59(61)65)49-39-37-47(41-53(49)43-21-11-12-22-43)67(45-25-7-5-8-26-45,46-27-9-6-10-28-46)48-38-40-50(54(42-48)44-23-13-14-24-44)52-30-20-36-60-62(52)64-56-32-16-18-34-58(56)66(60,3)4/h5-10,15-20,25-44H,11-14,21-24H2,1-4H3/i1D3,2D3,3D3,4D3,43D,44D
InChIKeyWAANBOXTAWLYJO-HIGZARODSA-N
MW935.50 g/mol
LogP11.57
Rot. Bonds12

About bis[4-[10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-3-(1-deuteriocyclopentyl)phenyl]-diphenylsilane

bis[4-[10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-3-(1-deuteriocyclopentyl)phenyl]-diphenylsilane (PubChem CID 168793219) has the molecular formula C62H60O2Si3 and a molecular weight of 935.50 g/mol. Its IUPAC name is bis[4-[10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-3-(1-deuteriocyclopentyl)phenyl]-diphenylsilane.

Molecular Properties

Compound Namebis[4-[10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-3-(1-deuteriocyclopentyl)phenyl]-diphenylsilane
PubChem CID168793219
Molecular FormulaC62H60O2Si3
Molecular Weight935.50 g/mol
Exact Mass934.48
IUPAC Namebis[4-[10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-3-(1-deuteriocyclopentyl)phenyl]-diphenylsilane
SMILES[2H]C1(c2cc([Si](c3ccccc3)(c3ccccc3)c3ccc(-c4cccc5c4Oc4ccccc4[Si]5(C([2H])([2H])[2H])C([2H])([2H])[2H])c(C4([2H])CCCC4)c3)ccc2-c2cccc3c2Oc2ccccc2[Si]3(C([2H])([2H])[2H])C([2H])([2H])[2H])CCCC1
InChIInChI=1S/C62H60O2Si3/c1-65(2)57-33-17-15-31-55(57)63-61-51(29-19-35-59(61)65)49-39-37-47(41-53(49)43-21-11-12-22-43)67(45-25-7-5-8-26-45,46-27-9-6-10-28-46)48-38-40-50(54(42-48)44-23-13-14-24-44)52-30-20-36-60-62(52)64-56-32-16-18-34-58(56)66(60,3)4/h5-10,15-20,25-44H,11-14,21-24H2,1-4H3/i1D3,2D3,3D3,4D3,43D,44D
InChIKeyWAANBOXTAWLYJO-HIGZARODSA-N
XLogP11.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.50
LogP ≤ 511.57
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-(1-deuteriocyclopentyl)-3-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]phenyl]-diphenylsilane
CID 159535111
3-(1-deuteriocyclopentyl)-4-[6-[3-(1-deuteriocyclopentyl)tetraphenylen-2-yl]-10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-2-yl]benzimidazolo[2,1-b][1,3]benzothiazole
CID 167413449
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-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
[10,10-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzimidazolo[1,2-a]benzimidazol-6-yl]benzo[b][1,4]benzoxasilin-4-yl]-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8(13),9,11,14,16,18,20,22-dodecaen-11-yl)-diphenylsilane
CID 167413430
3-[bis[9-(methylamino)-9H-fluoren-3-yl]-phenylsilyl]-N-methyl-9H-fluoren-9-amine
CID 117069357
(9R)-3-[bis[(9S)-9-(methylamino)-9H-fluoren-3-yl]-phenylsilyl]-N-methyl-9H-fluoren-9-amine
CID 99771335
[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-[3-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane;[3-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-4-(trideuteriomethyl)phenyl]-(9,9-dimethylthioxanthen-4-yl)-dimethylsilane;[3-(benzimidazolo[2,1-b][1,3]benzoxazol-4-yl)-4-(1-deuteriocyclopentyl)phenyl]-(9,9-dimethylthioxanthen-4-yl)-methyl-phenylsilane;[3-(benzimidazolo[2,1-b][1,3]benzoxazol-4-yl)-4-(trideuteriomethyl)phenyl]-[3-(9,9-dimethylxanthen-4-yl)-4-(trideuteriomethyl)phenyl]-methyl-phenylsilane
CID 158071504
4-[4-[4-(9,9-dimethylxanthen-4-yl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]-10,10-dimethylbenzo[b][1,4]benzoxasiline
CID 174068734
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(4,6-bis(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-2-(2-methylphenyl)pyrimidine);bis(4,6-bis(10,10-diphenylbenzo[b][1,4]benzoxasilin-4-yl)-2-phenylpyrimidine)
CID 165014944
5-[2-methyl-3-[4-methyl-3-[10-methyl-10-(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-2-(trideuteriomethyl)phenyl]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 158887850

Frequently Asked Questions

What is the IUPAC name of bis[4-[10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-3-(1-deuteriocyclopentyl)phenyl]-diphenylsilane?
The IUPAC name of bis[4-[10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-3-(1-deuteriocyclopentyl)phenyl]-diphenylsilane (CID 168793219) is bis[4-[10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-3-(1-deuteriocyclopentyl)phenyl]-diphenylsilane.
What is the SMILES notation for bis[4-[10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-3-(1-deuteriocyclopentyl)phenyl]-diphenylsilane?
The canonical SMILES for bis[4-[10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-3-(1-deuteriocyclopentyl)phenyl]-diphenylsilane is [2H]C1(c2cc([Si](c3ccccc3)(c3ccccc3)c3ccc(-c4cccc5c4Oc4ccccc4[Si]5(C([2H])([2H])[2H])C([2H])([2H])[2H])c(C4([2H])CCCC4)c3)ccc2-c2cccc3c2Oc2ccccc2[Si]3(C([2H])([2H])[2H])C([2H])([2H])[2H])CCCC1.
What is the InChIKey of bis[4-[10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-3-(1-deuteriocyclopentyl)phenyl]-diphenylsilane?
The InChIKey is WAANBOXTAWLYJO-HIGZARODSA-N. The full InChI is InChI=1S/C62H60O2Si3/c1-65(2)57-33-17-15-31-55(57)63-61-51(29-19-35-59(61)65)49-39-37-47(41-53(49)43-21-11-12-22-43)67(45-25-7-5-8-26-45,46-27-9-6-10-28-46)48-38-40-50(54(42-48)44-23-13-14-24-44)52-30-20-36-60-62(52)64-56-32-16-18-34-58(56)66(60,3)4/h5-10,15-20,25-44H,11-14,21-24H2,1-4H3/i1D3,2D3,3D3,4D3,43D,44D.
What are the key properties of bis[4-[10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-3-(1-deuteriocyclopentyl)phenyl]-diphenylsilane?
bis[4-[10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-3-(1-deuteriocyclopentyl)phenyl]-diphenylsilane has a molecular weight of 935.50 g/mol, XLogP of 11.57, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[10,10-bis(trideuteriomethyl)benzo[b][1,4]benzoxasilin-4-yl]-3-(1-deuteriocyclopentyl)phenyl]-diphenylsilane is sourced from PubChem (CID 168793219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).