tris[1,3,3,5,5,7-hexachloro-4-(1,1-dibromoethyl)-2,2,6,6-tetramethylheptan-4-yl] phosphate

C39H57Br6Cl18O4P — CID 88821760

IUPACtris[1,3,3,5,5,7-hexachloro-4-(1,1-dibromoethyl)-2,2,6,6-tetramethylheptan-4-yl] phosphate
SMILESCC(Br)(Br)C(OP(=O)(OC(C(C)(Br)Br)(C(Cl)(Cl)C(C)(C)CCl)C(Cl)(Cl)C(C)(C)CCl)OC(C(C)(Br)Br)(C(Cl)(Cl)C(C)(C)CCl)C(Cl)(Cl)C(C)(C)CCl)(C(Cl)(Cl)C(C)(C)CCl)C(Cl)(Cl)C(C)(C)CCl
InChIInChI=1S/C39H57Br6Cl18O4P/c1-22(2,16-46)34(52,53)31(28(13,40)41,35(54,55)23(3,4)17-47)65-68(64,66-32(29(14,42)43,36(56,57)24(5,6)18-48)37(58,59)25(7,8)19-49)67-33(30(15,44)45,38(60,61)26(9,10)20-50)39(62,63)27(11,12)21-51/h16-21H2,1-15H3
InChIKeyBYUAQMPCZVLLCI-UHFFFAOYSA-N
MW1738.43 g/mol
LogP23.51
Rot. Bonds27

About tris[1,3,3,5,5,7-hexachloro-4-(1,1-dibromoethyl)-2,2,6,6-tetramethylheptan-4-yl] phosphate

tris[1,3,3,5,5,7-hexachloro-4-(1,1-dibromoethyl)-2,2,6,6-tetramethylheptan-4-yl] phosphate (PubChem CID 88821760) has the molecular formula C39H57Br6Cl18O4P and a molecular weight of 1738.43 g/mol. Its IUPAC name is tris[1,3,3,5,5,7-hexachloro-4-(1,1-dibromoethyl)-2,2,6,6-tetramethylheptan-4-yl] phosphate.

Molecular Properties

Compound Nametris[1,3,3,5,5,7-hexachloro-4-(1,1-dibromoethyl)-2,2,6,6-tetramethylheptan-4-yl] phosphate
PubChem CID88821760
Molecular FormulaC39H57Br6Cl18O4P
Molecular Weight1738.43 g/mol
Exact Mass1723.35
IUPAC Nametris[1,3,3,5,5,7-hexachloro-4-(1,1-dibromoethyl)-2,2,6,6-tetramethylheptan-4-yl] phosphate
SMILESCC(Br)(Br)C(OP(=O)(OC(C(C)(Br)Br)(C(Cl)(Cl)C(C)(C)CCl)C(Cl)(Cl)C(C)(C)CCl)OC(C(C)(Br)Br)(C(Cl)(Cl)C(C)(C)CCl)C(Cl)(Cl)C(C)(C)CCl)(C(Cl)(Cl)C(C)(C)CCl)C(Cl)(Cl)C(C)(C)CCl
InChIInChI=1S/C39H57Br6Cl18O4P/c1-22(2,16-46)34(52,53)31(28(13,40)41,35(54,55)23(3,4)17-47)65-68(64,66-32(29(14,42)43,36(56,57)24(5,6)18-48)37(58,59)25(7,8)19-49)67-33(30(15,44)45,38(60,61)26(9,10)20-50)39(62,63)27(11,12)21-51/h16-21H2,1-15H3
InChIKeyBYUAQMPCZVLLCI-UHFFFAOYSA-N
XLogP23.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001738.43
LogP ≤ 523.51
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 tris[1,3,3,5,5,7-hexachloro-4-(1,1-dibromoethyl)-2,2,6,6-tetramethylheptan-4-yl] phosphate?
The IUPAC name of tris[1,3,3,5,5,7-hexachloro-4-(1,1-dibromoethyl)-2,2,6,6-tetramethylheptan-4-yl] phosphate (CID 88821760) is tris[1,3,3,5,5,7-hexachloro-4-(1,1-dibromoethyl)-2,2,6,6-tetramethylheptan-4-yl] phosphate.
What is the SMILES notation for tris[1,3,3,5,5,7-hexachloro-4-(1,1-dibromoethyl)-2,2,6,6-tetramethylheptan-4-yl] phosphate?
The canonical SMILES for tris[1,3,3,5,5,7-hexachloro-4-(1,1-dibromoethyl)-2,2,6,6-tetramethylheptan-4-yl] phosphate is CC(Br)(Br)C(OP(=O)(OC(C(C)(Br)Br)(C(Cl)(Cl)C(C)(C)CCl)C(Cl)(Cl)C(C)(C)CCl)OC(C(C)(Br)Br)(C(Cl)(Cl)C(C)(C)CCl)C(Cl)(Cl)C(C)(C)CCl)(C(Cl)(Cl)C(C)(C)CCl)C(Cl)(Cl)C(C)(C)CCl.
What is the InChIKey of tris[1,3,3,5,5,7-hexachloro-4-(1,1-dibromoethyl)-2,2,6,6-tetramethylheptan-4-yl] phosphate?
The InChIKey is BYUAQMPCZVLLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57Br6Cl18O4P/c1-22(2,16-46)34(52,53)31(28(13,40)41,35(54,55)23(3,4)17-47)65-68(64,66-32(29(14,42)43,36(56,57)24(5,6)18-48)37(58,59)25(7,8)19-49)67-33(30(15,44)45,38(60,61)26(9,10)20-50)39(62,63)27(11,12)21-51/h16-21H2,1-15H3.
What are the key properties of tris[1,3,3,5,5,7-hexachloro-4-(1,1-dibromoethyl)-2,2,6,6-tetramethylheptan-4-yl] phosphate?
tris[1,3,3,5,5,7-hexachloro-4-(1,1-dibromoethyl)-2,2,6,6-tetramethylheptan-4-yl] phosphate has a molecular weight of 1738.43 g/mol, XLogP of 23.51, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris[1,3,3,5,5,7-hexachloro-4-(1,1-dibromoethyl)-2,2,6,6-tetramethylheptan-4-yl] phosphate is sourced from PubChem (CID 88821760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).