2-bromo-1-[1-[(1-bromo-3-chloropropan-2-yl)-(2-bromo-3-chloropropoxy)phosphoryl]oxyethyl-(2-bromo-3-chloropropoxy)phosphoryl]oxy-3-chloropropane

C14H24Br4Cl4O6P2 — CID 520174

IUPAC2-bromo-1-[1-[(1-bromo-3-chloropropan-2-yl)-(2-bromo-3-chloropropoxy)phosphoryl]oxyethyl-(2-bromo-3-chloropropoxy)phosphoryl]oxy-3-chloropropane
SMILESCC(OP(=O)(OCC(Br)CCl)C(CCl)CBr)P(=O)(OCC(Br)CCl)OCC(Br)CCl
InChIInChI=1S/C14H24Br4Cl4O6P2/c1-10(28-30(24,14(2-15)6-22)27-9-13(18)5-21)29(23,25-7-11(16)3-19)26-8-12(17)4-20/h10-14H,2-9H2,1H3
InChIKeyKINBREMVZFOQIJ-UHFFFAOYSA-N
MW811.72 g/mol
LogP7.79
Rot. Bonds18

About 2-bromo-1-[1-[(1-bromo-3-chloropropan-2-yl)-(2-bromo-3-chloropropoxy)phosphoryl]oxyethyl-(2-bromo-3-chloropropoxy)phosphoryl]oxy-3-chloropropane

2-bromo-1-[1-[(1-bromo-3-chloropropan-2-yl)-(2-bromo-3-chloropropoxy)phosphoryl]oxyethyl-(2-bromo-3-chloropropoxy)phosphoryl]oxy-3-chloropropane (PubChem CID 520174) has the molecular formula C14H24Br4Cl4O6P2 and a molecular weight of 811.72 g/mol. Its IUPAC name is 2-bromo-1-[1-[(1-bromo-3-chloropropan-2-yl)-(2-bromo-3-chloropropoxy)phosphoryl]oxyethyl-(2-bromo-3-chloropropoxy)phosphoryl]oxy-3-chloropropane.

Molecular Properties

Compound Name2-bromo-1-[1-[(1-bromo-3-chloropropan-2-yl)-(2-bromo-3-chloropropoxy)phosphoryl]oxyethyl-(2-bromo-3-chloropropoxy)phosphoryl]oxy-3-chloropropane
PubChem CID520174
Molecular FormulaC14H24Br4Cl4O6P2
Molecular Weight811.72 g/mol
Exact Mass805.65
IUPAC Name2-bromo-1-[1-[(1-bromo-3-chloropropan-2-yl)-(2-bromo-3-chloropropoxy)phosphoryl]oxyethyl-(2-bromo-3-chloropropoxy)phosphoryl]oxy-3-chloropropane
SMILESCC(OP(=O)(OCC(Br)CCl)C(CCl)CBr)P(=O)(OCC(Br)CCl)OCC(Br)CCl
InChIInChI=1S/C14H24Br4Cl4O6P2/c1-10(28-30(24,14(2-15)6-22)27-9-13(18)5-21)29(23,25-7-11(16)3-19)26-8-12(17)4-20/h10-14H,2-9H2,1H3
InChIKeyKINBREMVZFOQIJ-UHFFFAOYSA-N
XLogP7.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.72
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[1-[(1-bromo-3-chloropropan-2-yl)-(2-bromo-3-chloropropoxy)phosphoryl]oxyethyl-(2-bromo-3-chloropropoxy)phosphoryl]oxy-3-chloropropane?
The IUPAC name of 2-bromo-1-[1-[(1-bromo-3-chloropropan-2-yl)-(2-bromo-3-chloropropoxy)phosphoryl]oxyethyl-(2-bromo-3-chloropropoxy)phosphoryl]oxy-3-chloropropane (CID 520174) is 2-bromo-1-[1-[(1-bromo-3-chloropropan-2-yl)-(2-bromo-3-chloropropoxy)phosphoryl]oxyethyl-(2-bromo-3-chloropropoxy)phosphoryl]oxy-3-chloropropane.
What is the SMILES notation for 2-bromo-1-[1-[(1-bromo-3-chloropropan-2-yl)-(2-bromo-3-chloropropoxy)phosphoryl]oxyethyl-(2-bromo-3-chloropropoxy)phosphoryl]oxy-3-chloropropane?
The canonical SMILES for 2-bromo-1-[1-[(1-bromo-3-chloropropan-2-yl)-(2-bromo-3-chloropropoxy)phosphoryl]oxyethyl-(2-bromo-3-chloropropoxy)phosphoryl]oxy-3-chloropropane is CC(OP(=O)(OCC(Br)CCl)C(CCl)CBr)P(=O)(OCC(Br)CCl)OCC(Br)CCl.
What is the InChIKey of 2-bromo-1-[1-[(1-bromo-3-chloropropan-2-yl)-(2-bromo-3-chloropropoxy)phosphoryl]oxyethyl-(2-bromo-3-chloropropoxy)phosphoryl]oxy-3-chloropropane?
The InChIKey is KINBREMVZFOQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24Br4Cl4O6P2/c1-10(28-30(24,14(2-15)6-22)27-9-13(18)5-21)29(23,25-7-11(16)3-19)26-8-12(17)4-20/h10-14H,2-9H2,1H3.
What are the key properties of 2-bromo-1-[1-[(1-bromo-3-chloropropan-2-yl)-(2-bromo-3-chloropropoxy)phosphoryl]oxyethyl-(2-bromo-3-chloropropoxy)phosphoryl]oxy-3-chloropropane?
2-bromo-1-[1-[(1-bromo-3-chloropropan-2-yl)-(2-bromo-3-chloropropoxy)phosphoryl]oxyethyl-(2-bromo-3-chloropropoxy)phosphoryl]oxy-3-chloropropane has a molecular weight of 811.72 g/mol, XLogP of 7.79, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[1-[(1-bromo-3-chloropropan-2-yl)-(2-bromo-3-chloropropoxy)phosphoryl]oxyethyl-(2-bromo-3-chloropropoxy)phosphoryl]oxy-3-chloropropane is sourced from PubChem (CID 520174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).