6-(4,7-dibromo-5,6-difluorobenzotriazol-2-yl)hexyl-methyl-bis(trimethylsilyloxy)silane

C19H33Br2F2N3O2Si3 — CID 163284790

About 6-(4,7-dibromo-5,6-difluorobenzotriazol-2-yl)hexyl-methyl-bis(trimethylsilyloxy)silane

6-(4,7-dibromo-5,6-difluorobenzotriazol-2-yl)hexyl-methyl-bis(trimethylsilyloxy)silane (PubChem CID 163284790) has the molecular formula C19H33Br2F2N3O2Si3 and a molecular weight of 617.55 g/mol. Its IUPAC name is 6-(4,7-dibromo-5,6-difluorobenzotriazol-2-yl)hexyl-methyl-bis(trimethylsilyloxy)silane.

Molecular Properties

• Compound Name: 6-(4,7-dibromo-5,6-difluorobenzotriazol-2-yl)hexyl-methyl-bis(trimethylsilyloxy)silane
• PubChem CID: 163284790
• Molecular Formula: C19H33Br2F2N3O2Si3
• Molecular Weight: 617.55 g/mol
• Exact Mass: 615.02
• IUPAC Name: 6-(4,7-dibromo-5,6-difluorobenzotriazol-2-yl)hexyl-methyl-bis(trimethylsilyloxy)silane
• SMILES: C[Si](C)(C)O[Si](C)(CCCCCCn1nc2c(Br)c(F)c(F)c(Br)c2n1)O[Si](C)(C)C
• InChI: InChI=1S/C19H33Br2F2N3O2Si3/c1-29(2,3)27-31(7,28-30(4,5)6)13-11-9-8-10-12-26-24-18-14(20)16(22)17(23)15(21)19(18)25-26/h8-13H2,1-7H3
• InChIKey: NZCQKFZGRLATMN-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 49.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.55
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4,7-dibromo-5,6-difluorobenzotriazol-2-yl)hexyl-methyl-bis(trimethylsilyloxy)silane?

The IUPAC name of 6-(4,7-dibromo-5,6-difluorobenzotriazol-2-yl)hexyl-methyl-bis(trimethylsilyloxy)silane (CID 163284790) is 6-(4,7-dibromo-5,6-difluorobenzotriazol-2-yl)hexyl-methyl-bis(trimethylsilyloxy)silane.

What is the SMILES notation for 6-(4,7-dibromo-5,6-difluorobenzotriazol-2-yl)hexyl-methyl-bis(trimethylsilyloxy)silane?

The canonical SMILES for 6-(4,7-dibromo-5,6-difluorobenzotriazol-2-yl)hexyl-methyl-bis(trimethylsilyloxy)silane is C[Si](C)(C)O[Si](C)(CCCCCCn1nc2c(Br)c(F)c(F)c(Br)c2n1)O[Si](C)(C)C.

What is the InChIKey of 6-(4,7-dibromo-5,6-difluorobenzotriazol-2-yl)hexyl-methyl-bis(trimethylsilyloxy)silane?

The InChIKey is NZCQKFZGRLATMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33Br2F2N3O2Si3/c1-29(2,3)27-31(7,28-30(4,5)6)13-11-9-8-10-12-26-24-18-14(20)16(22)17(23)15(21)19(18)25-26/h8-13H2,1-7H3.

What are the key properties of 6-(4,7-dibromo-5,6-difluorobenzotriazol-2-yl)hexyl-methyl-bis(trimethylsilyloxy)silane?

6-(4,7-dibromo-5,6-difluorobenzotriazol-2-yl)hexyl-methyl-bis(trimethylsilyloxy)silane has a molecular weight of 617.55 g/mol, XLogP of 7.57, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4,7-dibromo-5,6-difluorobenzotriazol-2-yl)hexyl-methyl-bis(trimethylsilyloxy)silane is sourced from PubChem (CID 163284790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).