benzimidazolo[2,1-b][1,3]benzothiazol-9-yl-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-diphenylsilane

C38H24N4OSSi — CID 153462922

IUPACbenzimidazolo[2,1-b][1,3]benzothiazol-9-yl-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-diphenylsilane
SMILESc1ccc([Si](c2ccccc2)(c2ccc3nc4oc5ccccc5n4c3c2)c2ccc3nc4sc5ccccc5n4c3c2)cc1
InChIInChI=1S/C38H24N4OSSi/c1-3-11-25(12-4-1)45(26-13-5-2-6-14-26,27-19-21-29-33(23-27)41-31-15-7-9-17-35(31)43-37(41)39-29)28-20-22-30-34(24-28)42-32-16-8-10-18-36(32)44-38(42)40-30/h1-24H
InChIKeyLSPXESXLENHBHZ-UHFFFAOYSA-N
MW612.79 g/mol
LogP6.63
Rot. Bonds4

About benzimidazolo[2,1-b][1,3]benzothiazol-9-yl-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-diphenylsilane

benzimidazolo[2,1-b][1,3]benzothiazol-9-yl-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-diphenylsilane (PubChem CID 153462922) has the molecular formula C38H24N4OSSi and a molecular weight of 612.79 g/mol. Its IUPAC name is benzimidazolo[2,1-b][1,3]benzothiazol-9-yl-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-diphenylsilane.

Molecular Properties

Compound Namebenzimidazolo[2,1-b][1,3]benzothiazol-9-yl-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-diphenylsilane
PubChem CID153462922
Molecular FormulaC38H24N4OSSi
Molecular Weight612.79 g/mol
Exact Mass612.14
IUPAC Namebenzimidazolo[2,1-b][1,3]benzothiazol-9-yl-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-diphenylsilane
SMILESc1ccc([Si](c2ccccc2)(c2ccc3nc4oc5ccccc5n4c3c2)c2ccc3nc4sc5ccccc5n4c3c2)cc1
InChIInChI=1S/C38H24N4OSSi/c1-3-11-25(12-4-1)45(26-13-5-2-6-14-26,27-19-21-29-33(23-27)41-31-15-7-9-17-35(31)43-37(41)39-29)28-20-22-30-34(24-28)42-32-16-8-10-18-36(32)44-38(42)40-30/h1-24H
InChIKeyLSPXESXLENHBHZ-UHFFFAOYSA-N
XLogP6.63
TPSA47.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.79
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 benzimidazolo[2,1-b][1,3]benzothiazol-9-yl-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-diphenylsilane?
The IUPAC name of benzimidazolo[2,1-b][1,3]benzothiazol-9-yl-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-diphenylsilane (CID 153462922) is benzimidazolo[2,1-b][1,3]benzothiazol-9-yl-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-diphenylsilane.
What is the SMILES notation for benzimidazolo[2,1-b][1,3]benzothiazol-9-yl-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-diphenylsilane?
The canonical SMILES for benzimidazolo[2,1-b][1,3]benzothiazol-9-yl-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-diphenylsilane is c1ccc([Si](c2ccccc2)(c2ccc3nc4oc5ccccc5n4c3c2)c2ccc3nc4sc5ccccc5n4c3c2)cc1.
What is the InChIKey of benzimidazolo[2,1-b][1,3]benzothiazol-9-yl-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-diphenylsilane?
The InChIKey is LSPXESXLENHBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N4OSSi/c1-3-11-25(12-4-1)45(26-13-5-2-6-14-26,27-19-21-29-33(23-27)41-31-15-7-9-17-35(31)43-37(41)39-29)28-20-22-30-34(24-28)42-32-16-8-10-18-36(32)44-38(42)40-30/h1-24H.
What are the key properties of benzimidazolo[2,1-b][1,3]benzothiazol-9-yl-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-diphenylsilane?
benzimidazolo[2,1-b][1,3]benzothiazol-9-yl-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-diphenylsilane has a molecular weight of 612.79 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzimidazolo[2,1-b][1,3]benzothiazol-9-yl-(benzimidazolo[2,1-b][1,3]benzoxazol-9-yl)-diphenylsilane is sourced from PubChem (CID 153462922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).