[4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(9-methyl-9H-xanthen-4-yl)-diphenylsilane

C49H40N2OSSi — CID 174068756

About [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(9-methyl-9H-xanthen-4-yl)-diphenylsilane

[4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(9-methyl-9H-xanthen-4-yl)-diphenylsilane (PubChem CID 174068756) has the molecular formula C49H40N2OSSi and a molecular weight of 733.03 g/mol. Its IUPAC name is [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(9-methyl-9H-xanthen-4-yl)-diphenylsilane.

Molecular Properties

• Compound Name: [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(9-methyl-9H-xanthen-4-yl)-diphenylsilane
• PubChem CID: 174068756
• Molecular Formula: C49H40N2OSSi
• Molecular Weight: 733.03 g/mol
• Exact Mass: 732.26
• IUPAC Name: [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(9-methyl-9H-xanthen-4-yl)-diphenylsilane
• SMILES: CC1c2ccccc2Oc2c1cccc2[Si](c1ccccc1)(c1ccccc1)c1ccc(-c2cccc3c2nc2sc4ccccc4n23)c(C(C)(C)C)c1
• InChI: InChI=1S/C49H40N2OSSi/c1-32-36-21-11-13-26-43(36)52-47-37(32)22-16-28-45(47)54(33-17-7-5-8-18-33,34-19-9-6-10-20-34)35-29-30-38(40(31-35)49(2,3)4)39-23-15-25-42-46(39)50-48-51(42)41-24-12-14-27-44(41)53-48/h5-32H,1-4H3
• InChIKey: WWZKMURUHZKXBR-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 26.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.03
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(9-methyl-9H-xanthen-4-yl)-diphenylsilane?

The IUPAC name of [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(9-methyl-9H-xanthen-4-yl)-diphenylsilane (CID 174068756) is [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(9-methyl-9H-xanthen-4-yl)-diphenylsilane.

What is the SMILES notation for [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(9-methyl-9H-xanthen-4-yl)-diphenylsilane?

The canonical SMILES for [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(9-methyl-9H-xanthen-4-yl)-diphenylsilane is CC1c2ccccc2Oc2c1cccc2[Si](c1ccccc1)(c1ccccc1)c1ccc(-c2cccc3c2nc2sc4ccccc4n23)c(C(C)(C)C)c1.

What is the InChIKey of [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(9-methyl-9H-xanthen-4-yl)-diphenylsilane?

The InChIKey is WWZKMURUHZKXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40N2OSSi/c1-32-36-21-11-13-26-43(36)52-47-37(32)22-16-28-45(47)54(33-17-7-5-8-18-33,34-19-9-6-10-20-34)35-29-30-38(40(31-35)49(2,3)4)39-23-15-25-42-46(39)50-48-51(42)41-24-12-14-27-44(41)53-48/h5-32H,1-4H3.

What are the key properties of [4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(9-methyl-9H-xanthen-4-yl)-diphenylsilane?

[4-(benzimidazolo[2,1-b][1,3]benzothiazol-7-yl)-3-tert-butylphenyl]-(9-methyl-9H-xanthen-4-yl)-diphenylsilane has a molecular weight of 733.03 g/mol, XLogP of 10.30, 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-7-yl)-3-tert-butylphenyl]-(9-methyl-9H-xanthen-4-yl)-diphenylsilane is sourced from PubChem (CID 174068756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).