bis[3-bromo-2,2-bis(bromomethyl)propyl] 1,2,3,4,4-pentabromobutyl phosphate

C14H20Br11O4P — CID 88821455

IUPACbis[3-bromo-2,2-bis(bromomethyl)propyl] 1,2,3,4,4-pentabromobutyl phosphate
SMILESO=P(OCC(CBr)(CBr)CBr)(OCC(CBr)(CBr)CBr)OC(Br)C(Br)C(Br)C(Br)Br
InChIInChI=1S/C14H20Br11O4P/c15-1-13(2-16,3-17)7-27-30(26,28-8-14(4-18,5-19)6-20)29-12(25)10(22)9(21)11(23)24/h9-12H,1-8H2
InChIKeyPECDVDNETVCSQF-UHFFFAOYSA-N
MW1162.23 g/mol
LogP9.85
Rot. Bonds17

About bis[3-bromo-2,2-bis(bromomethyl)propyl] 1,2,3,4,4-pentabromobutyl phosphate

bis[3-bromo-2,2-bis(bromomethyl)propyl] 1,2,3,4,4-pentabromobutyl phosphate (PubChem CID 88821455) has the molecular formula C14H20Br11O4P and a molecular weight of 1162.23 g/mol. Its IUPAC name is bis[3-bromo-2,2-bis(bromomethyl)propyl] 1,2,3,4,4-pentabromobutyl phosphate.

Molecular Properties

Compound Namebis[3-bromo-2,2-bis(bromomethyl)propyl] 1,2,3,4,4-pentabromobutyl phosphate
PubChem CID88821455
Molecular FormulaC14H20Br11O4P
Molecular Weight1162.23 g/mol
Exact Mass1151.21
IUPAC Namebis[3-bromo-2,2-bis(bromomethyl)propyl] 1,2,3,4,4-pentabromobutyl phosphate
SMILESO=P(OCC(CBr)(CBr)CBr)(OCC(CBr)(CBr)CBr)OC(Br)C(Br)C(Br)C(Br)Br
InChIInChI=1S/C14H20Br11O4P/c15-1-13(2-16,3-17)7-27-30(26,28-8-14(4-18,5-19)6-20)29-12(25)10(22)9(21)11(23)24/h9-12H,1-8H2
InChIKeyPECDVDNETVCSQF-UHFFFAOYSA-N
XLogP9.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.23
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 bis[3-bromo-2,2-bis(bromomethyl)propyl] 1,2,3,4,4-pentabromobutyl phosphate?
The IUPAC name of bis[3-bromo-2,2-bis(bromomethyl)propyl] 1,2,3,4,4-pentabromobutyl phosphate (CID 88821455) is bis[3-bromo-2,2-bis(bromomethyl)propyl] 1,2,3,4,4-pentabromobutyl phosphate.
What is the SMILES notation for bis[3-bromo-2,2-bis(bromomethyl)propyl] 1,2,3,4,4-pentabromobutyl phosphate?
The canonical SMILES for bis[3-bromo-2,2-bis(bromomethyl)propyl] 1,2,3,4,4-pentabromobutyl phosphate is O=P(OCC(CBr)(CBr)CBr)(OCC(CBr)(CBr)CBr)OC(Br)C(Br)C(Br)C(Br)Br.
What is the InChIKey of bis[3-bromo-2,2-bis(bromomethyl)propyl] 1,2,3,4,4-pentabromobutyl phosphate?
The InChIKey is PECDVDNETVCSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br11O4P/c15-1-13(2-16,3-17)7-27-30(26,28-8-14(4-18,5-19)6-20)29-12(25)10(22)9(21)11(23)24/h9-12H,1-8H2.
What are the key properties of bis[3-bromo-2,2-bis(bromomethyl)propyl] 1,2,3,4,4-pentabromobutyl phosphate?
bis[3-bromo-2,2-bis(bromomethyl)propyl] 1,2,3,4,4-pentabromobutyl phosphate has a molecular weight of 1162.23 g/mol, XLogP of 9.85, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-bromo-2,2-bis(bromomethyl)propyl] 1,2,3,4,4-pentabromobutyl phosphate is sourced from PubChem (CID 88821455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).