[4-(1-deuteriocyclopentyl)-3-[8-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]phenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane

C52H44N2OSSi — CID 140919955

IUPAC[4-(1-deuteriocyclopentyl)-3-[8-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]phenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane
SMILES[2H]C([2H])([2H])c1ccc2c(nc3sc4ccccc4n32)c1-c1cc([Si](c2ccccc2)(c2ccccc2)c2cccc3c2Oc2ccccc2C3(C)C)ccc1C1([2H])CCCC1
InChIInChI=1S/C52H44N2OSSi/c1-34-29-32-44-49(53-51-54(44)43-25-13-15-27-46(43)56-51)48(34)40-33-38(30-31-39(40)35-17-10-11-18-35)57(36-19-6-4-7-20-36,37-21-8-5-9-22-37)47-28-16-24-42-50(47)55-45-26-14-12-23-41(45)52(42,2)3/h4-9,12-16,19-33,35H,10-11,17-18H2,1-3H3/i1D3,35D
InChIKeyIFOUXASBAQLYGU-PYLGAELCSA-N
MW777.11 g/mol
LogP11.14
Rot. Bonds7

About [4-(1-deuteriocyclopentyl)-3-[8-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]phenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane

[4-(1-deuteriocyclopentyl)-3-[8-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]phenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane (PubChem CID 140919955) has the molecular formula C52H44N2OSSi and a molecular weight of 777.11 g/mol. Its IUPAC name is [4-(1-deuteriocyclopentyl)-3-[8-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]phenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane.

Molecular Properties

Compound Name[4-(1-deuteriocyclopentyl)-3-[8-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]phenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane
PubChem CID140919955
Molecular FormulaC52H44N2OSSi
Molecular Weight777.11 g/mol
Exact Mass776.32
IUPAC Name[4-(1-deuteriocyclopentyl)-3-[8-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]phenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane
SMILES[2H]C([2H])([2H])c1ccc2c(nc3sc4ccccc4n32)c1-c1cc([Si](c2ccccc2)(c2ccccc2)c2cccc3c2Oc2ccccc2C3(C)C)ccc1C1([2H])CCCC1
InChIInChI=1S/C52H44N2OSSi/c1-34-29-32-44-49(53-51-54(44)43-25-13-15-27-46(43)56-51)48(34)40-33-38(30-31-39(40)35-17-10-11-18-35)57(36-19-6-4-7-20-36,37-21-8-5-9-22-37)47-28-16-24-42-50(47)55-45-26-14-12-23-41(45)52(42,2)3/h4-9,12-16,19-33,35H,10-11,17-18H2,1-3H3/i1D3,35D
InChIKeyIFOUXASBAQLYGU-PYLGAELCSA-N
XLogP11.14
TPSA26.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.11
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1-deuteriocyclopentyl)-3-[8-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]phenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane?
The IUPAC name of [4-(1-deuteriocyclopentyl)-3-[8-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]phenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane (CID 140919955) is [4-(1-deuteriocyclopentyl)-3-[8-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]phenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane.
What is the SMILES notation for [4-(1-deuteriocyclopentyl)-3-[8-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]phenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane?
The canonical SMILES for [4-(1-deuteriocyclopentyl)-3-[8-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]phenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane is [2H]C([2H])([2H])c1ccc2c(nc3sc4ccccc4n32)c1-c1cc([Si](c2ccccc2)(c2ccccc2)c2cccc3c2Oc2ccccc2C3(C)C)ccc1C1([2H])CCCC1.
What is the InChIKey of [4-(1-deuteriocyclopentyl)-3-[8-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]phenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane?
The InChIKey is IFOUXASBAQLYGU-PYLGAELCSA-N. The full InChI is InChI=1S/C52H44N2OSSi/c1-34-29-32-44-49(53-51-54(44)43-25-13-15-27-46(43)56-51)48(34)40-33-38(30-31-39(40)35-17-10-11-18-35)57(36-19-6-4-7-20-36,37-21-8-5-9-22-37)47-28-16-24-42-50(47)55-45-26-14-12-23-41(45)52(42,2)3/h4-9,12-16,19-33,35H,10-11,17-18H2,1-3H3/i1D3,35D.
What are the key properties of [4-(1-deuteriocyclopentyl)-3-[8-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]phenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane?
[4-(1-deuteriocyclopentyl)-3-[8-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]phenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane has a molecular weight of 777.11 g/mol, XLogP of 11.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-deuteriocyclopentyl)-3-[8-(trideuteriomethyl)benzimidazolo[2,1-b][1,3]benzothiazol-7-yl]phenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane is sourced from PubChem (CID 140919955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).