bis[bis(2-hydroxyethyl)-[(2,4,6-tribromophenyl)methyl]-λ4-sulfanyl] 4,4,4-triphenylbutyl borate

C44H49BBr6O7S2 — CID 139752669

About bis[bis(2-hydroxyethyl)-[(2,4,6-tribromophenyl)methyl]-λ4-sulfanyl] 4,4,4-triphenylbutyl borate

bis[bis(2-hydroxyethyl)-[(2,4,6-tribromophenyl)methyl]-λ4-sulfanyl] 4,4,4-triphenylbutyl borate (PubChem CID 139752669) has the molecular formula C44H49BBr6O7S2 and a molecular weight of 1244.24 g/mol. Its IUPAC name is bis[bis(2-hydroxyethyl)-[(2,4,6-tribromophenyl)methyl]-λ4-sulfanyl] 4,4,4-triphenylbutyl borate.

Molecular Properties

• Compound Name: bis[bis(2-hydroxyethyl)-[(2,4,6-tribromophenyl)methyl]-λ4-sulfanyl] 4,4,4-triphenylbutyl borate
• PubChem CID: 139752669
• Molecular Formula: C44H49BBr6O7S2
• Molecular Weight: 1244.24 g/mol
• Exact Mass: 1237.81
• IUPAC Name: bis[bis(2-hydroxyethyl)-[(2,4,6-tribromophenyl)methyl]-λ4-sulfanyl] 4,4,4-triphenylbutyl borate
• SMILES: OCCS(CCO)(Cc1c(Br)cc(Br)cc1Br)OB(OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1)OS(CCO)(CCO)Cc1c(Br)cc(Br)cc1Br
• InChI: InChI=1S/C44H49BBr6O7S2/c46-36-27-40(48)38(41(49)28-36)31-59(23-18-52,24-19-53)57-45(58-60(25-20-54,26-21-55)32-39-42(50)29-37(47)30-43(39)51)56-22-10-17-44(33-11-4-1-5-12-33,34-13-6-2-7-14-34)35-15-8-3-9-16-35/h1-9,11-16,27-30,52-55H,10,17-26,31-32H2
• InChIKey: USJPKIDRHJWIMH-UHFFFAOYSA-N
• XLogP: 12.22
• TPSA: 108.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1244.24
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[bis(2-hydroxyethyl)-[(2,4,6-tribromophenyl)methyl]-λ4-sulfanyl] 4,4,4-triphenylbutyl borate?

The IUPAC name of bis[bis(2-hydroxyethyl)-[(2,4,6-tribromophenyl)methyl]-λ4-sulfanyl] 4,4,4-triphenylbutyl borate (CID 139752669) is bis[bis(2-hydroxyethyl)-[(2,4,6-tribromophenyl)methyl]-λ4-sulfanyl] 4,4,4-triphenylbutyl borate.

What is the SMILES notation for bis[bis(2-hydroxyethyl)-[(2,4,6-tribromophenyl)methyl]-λ4-sulfanyl] 4,4,4-triphenylbutyl borate?

The canonical SMILES for bis[bis(2-hydroxyethyl)-[(2,4,6-tribromophenyl)methyl]-λ4-sulfanyl] 4,4,4-triphenylbutyl borate is OCCS(CCO)(Cc1c(Br)cc(Br)cc1Br)OB(OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1)OS(CCO)(CCO)Cc1c(Br)cc(Br)cc1Br.

What is the InChIKey of bis[bis(2-hydroxyethyl)-[(2,4,6-tribromophenyl)methyl]-λ4-sulfanyl] 4,4,4-triphenylbutyl borate?

The InChIKey is USJPKIDRHJWIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49BBr6O7S2/c46-36-27-40(48)38(41(49)28-36)31-59(23-18-52,24-19-53)57-45(58-60(25-20-54,26-21-55)32-39-42(50)29-37(47)30-43(39)51)56-22-10-17-44(33-11-4-1-5-12-33,34-13-6-2-7-14-34)35-15-8-3-9-16-35/h1-9,11-16,27-30,52-55H,10,17-26,31-32H2.

What are the key properties of bis[bis(2-hydroxyethyl)-[(2,4,6-tribromophenyl)methyl]-λ4-sulfanyl] 4,4,4-triphenylbutyl borate?

bis[bis(2-hydroxyethyl)-[(2,4,6-tribromophenyl)methyl]-λ4-sulfanyl] 4,4,4-triphenylbutyl borate has a molecular weight of 1244.24 g/mol, XLogP of 12.22, 24 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis[bis(2-hydroxyethyl)-[(2,4,6-tribromophenyl)methyl]-λ4-sulfanyl] 4,4,4-triphenylbutyl borate is sourced from PubChem (CID 139752669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).