2-[[6-bromo-4-chloro-2-[8-methyl-5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]benzimidazol-1-yl]methoxy]ethyl-trimethylsilane

C28H42BrClN4O2Si2 — CID 174066189

About 2-[[6-bromo-4-chloro-2-[8-methyl-5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]benzimidazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[6-bromo-4-chloro-2-[8-methyl-5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]benzimidazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 174066189) has the molecular formula C28H42BrClN4O2Si2 and a molecular weight of 638.20 g/mol. Its IUPAC name is 2-[[6-bromo-4-chloro-2-[8-methyl-5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]benzimidazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[6-bromo-4-chloro-2-[8-methyl-5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]benzimidazol-1-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 174066189
• Molecular Formula: C28H42BrClN4O2Si2
• Molecular Weight: 638.20 g/mol
• Exact Mass: 636.17
• IUPAC Name: 2-[[6-bromo-4-chloro-2-[8-methyl-5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]benzimidazol-1-yl]methoxy]ethyl-trimethylsilane
• SMILES: CC12Cc3c(c(-c4nc5c(Cl)cc(Br)cc5n4COCC[Si](C)(C)C)nn3COCC[Si](C)(C)C)C(C1)C2
• InChI: InChI=1S/C28H42BrClN4O2Si2/c1-28-14-19(15-28)24-23(16-28)34(18-36-9-11-38(5,6)7)32-26(24)27-31-25-21(30)12-20(29)13-22(25)33(27)17-35-8-10-37(2,3)4/h12-13,19H,8-11,14-18H2,1-7H3
• InChIKey: OKALCBZZKXKNPK-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 54.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.20
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-bromo-4-chloro-2-[8-methyl-5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]benzimidazol-1-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[6-bromo-4-chloro-2-[8-methyl-5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]benzimidazol-1-yl]methoxy]ethyl-trimethylsilane (CID 174066189) is 2-[[6-bromo-4-chloro-2-[8-methyl-5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]benzimidazol-1-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[6-bromo-4-chloro-2-[8-methyl-5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]benzimidazol-1-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[6-bromo-4-chloro-2-[8-methyl-5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]benzimidazol-1-yl]methoxy]ethyl-trimethylsilane is CC12Cc3c(c(-c4nc5c(Cl)cc(Br)cc5n4COCC[Si](C)(C)C)nn3COCC[Si](C)(C)C)C(C1)C2.

What is the InChIKey of 2-[[6-bromo-4-chloro-2-[8-methyl-5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]benzimidazol-1-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is OKALCBZZKXKNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42BrClN4O2Si2/c1-28-14-19(15-28)24-23(16-28)34(18-36-9-11-38(5,6)7)32-26(24)27-31-25-21(30)12-20(29)13-22(25)33(27)17-35-8-10-37(2,3)4/h12-13,19H,8-11,14-18H2,1-7H3.

What are the key properties of 2-[[6-bromo-4-chloro-2-[8-methyl-5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]benzimidazol-1-yl]methoxy]ethyl-trimethylsilane?

2-[[6-bromo-4-chloro-2-[8-methyl-5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]benzimidazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 638.20 g/mol, XLogP of 8.38, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-bromo-4-chloro-2-[8-methyl-5-(2-trimethylsilylethoxymethyl)-4,5-diazatricyclo[6.1.1.02,6]deca-2(6),3-dien-3-yl]benzimidazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 174066189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).