[4-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3-tert-butylphenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane

C50H42N2OSSi — CID 140919995

IUPAC[4-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3-tert-butylphenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane
SMILESCC(C)(C)c1cc([Si](c2ccccc2)(c2ccccc2)c2cccc3c2Oc2ccccc2C3(C)C)ccc1-c1cccc2c1sc1nc3ccccc3n12
InChIInChI=1S/C50H42N2OSSi/c1-49(2,3)40-32-35(30-31-36(40)37-22-16-27-43-47(37)54-48-51-41-25-13-14-26-42(41)52(43)48)55(33-18-8-6-9-19-33,34-20-10-7-11-21-34)45-29-17-24-39-46(45)53-44-28-15-12-23-38(44)50(39,4)5/h6-32H,1-5H3
InChIKeyMMGVDYCFYPVDCT-UHFFFAOYSA-N
MW747.05 g/mol
LogP10.48
Rot. Bonds5

About [4-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3-tert-butylphenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane

[4-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3-tert-butylphenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane (PubChem CID 140919995) has the molecular formula C50H42N2OSSi and a molecular weight of 747.05 g/mol. Its IUPAC name is [4-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3-tert-butylphenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane.

Molecular Properties

Compound Name[4-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3-tert-butylphenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane
PubChem CID140919995
Molecular FormulaC50H42N2OSSi
Molecular Weight747.05 g/mol
Exact Mass746.28
IUPAC Name[4-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3-tert-butylphenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane
SMILESCC(C)(C)c1cc([Si](c2ccccc2)(c2ccccc2)c2cccc3c2Oc2ccccc2C3(C)C)ccc1-c1cccc2c1sc1nc3ccccc3n12
InChIInChI=1S/C50H42N2OSSi/c1-49(2,3)40-32-35(30-31-36(40)37-22-16-27-43-47(37)54-48-51-41-25-13-14-26-42(41)52(43)48)55(33-18-8-6-9-19-33,34-20-10-7-11-21-34)45-29-17-24-39-46(45)53-44-28-15-12-23-38(44)50(39,4)5/h6-32H,1-5H3
InChIKeyMMGVDYCFYPVDCT-UHFFFAOYSA-N
XLogP10.48
TPSA26.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.05
LogP ≤ 510.48
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-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3-tert-butylphenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane?
The IUPAC name of [4-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3-tert-butylphenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane (CID 140919995) is [4-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3-tert-butylphenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane.
What is the SMILES notation for [4-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3-tert-butylphenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane?
The canonical SMILES for [4-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3-tert-butylphenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane is CC(C)(C)c1cc([Si](c2ccccc2)(c2ccccc2)c2cccc3c2Oc2ccccc2C3(C)C)ccc1-c1cccc2c1sc1nc3ccccc3n12.
What is the InChIKey of [4-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3-tert-butylphenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane?
The InChIKey is MMGVDYCFYPVDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42N2OSSi/c1-49(2,3)40-32-35(30-31-36(40)37-22-16-27-43-47(37)54-48-51-41-25-13-14-26-42(41)52(43)48)55(33-18-8-6-9-19-33,34-20-10-7-11-21-34)45-29-17-24-39-46(45)53-44-28-15-12-23-38(44)50(39,4)5/h6-32H,1-5H3.
What are the key properties of [4-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3-tert-butylphenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane?
[4-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3-tert-butylphenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane has a molecular weight of 747.05 g/mol, XLogP of 10.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzimidazolo[2,1-b][1,3]benzothiazol-4-yl)-3-tert-butylphenyl]-(9,9-dimethylxanthen-4-yl)-diphenylsilane is sourced from PubChem (CID 140919995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).