bis[bis(2-ethylhexoxy)phosphoryloxy]indiganyl bis(2-ethylhexyl) phosphate

C48H102InO12P3 — CID 16704221

IUPACbis[bis(2-ethylhexoxy)phosphoryloxy]indiganyl bis(2-ethylhexyl) phosphate
SMILESCCCCC(CC)COP(=O)(OCC(CC)CCCC)O[In](OP(=O)(OCC(CC)CCCC)OCC(CC)CCCC)OP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
InChIInChI=1S/3C16H35O4P.In/c3*1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;/h3*15-16H,5-14H2,1-4H3,(H,17,18);/q;;;+3/p-3
InChIKeyBKAJXNYECYHVMY-UHFFFAOYSA-K
MW1079.07 g/mol
LogP17.74
Rot. Bonds48

About bis[bis(2-ethylhexoxy)phosphoryloxy]indiganyl bis(2-ethylhexyl) phosphate

bis[bis(2-ethylhexoxy)phosphoryloxy]indiganyl bis(2-ethylhexyl) phosphate (PubChem CID 16704221) has the molecular formula C48H102InO12P3 and a molecular weight of 1079.07 g/mol. Its IUPAC name is bis[bis(2-ethylhexoxy)phosphoryloxy]indiganyl bis(2-ethylhexyl) phosphate.

Molecular Properties

Compound Namebis[bis(2-ethylhexoxy)phosphoryloxy]indiganyl bis(2-ethylhexyl) phosphate
PubChem CID16704221
Molecular FormulaC48H102InO12P3
Molecular Weight1079.07 g/mol
Exact Mass1078.56
IUPAC Namebis[bis(2-ethylhexoxy)phosphoryloxy]indiganyl bis(2-ethylhexyl) phosphate
SMILESCCCCC(CC)COP(=O)(OCC(CC)CCCC)O[In](OP(=O)(OCC(CC)CCCC)OCC(CC)CCCC)OP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
InChIInChI=1S/3C16H35O4P.In/c3*1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;/h3*15-16H,5-14H2,1-4H3,(H,17,18);/q;;;+3/p-3
InChIKeyBKAJXNYECYHVMY-UHFFFAOYSA-K
XLogP17.74
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds48
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.07
LogP ≤ 517.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

CID 87184341
CID 87184341
CID 131883274
CID 131883274
3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane
CID 566100
bis(2-ethylhexyl) trimethylsilyl phosphate
CID 21351371
bis(2-ethylhexyl) 2-(2-hydroxyethyl)hexyl phosphate
CID 169438347
bis(2-ethylhexyl) phosphate;cobalt
CID 174438001
tris(bis(2-ethylhexyl) phosphate);lanthanum(3+)
CID 18461867
magnesium bis(2-ethylhexyl) phosphate
CID 23071492
3-[[disulfanyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane
CID 173420087
sodium;2-ethylhexyl dihydrogen phosphate;hydride
CID 173063880
potassium 2-ethylhexyl hydrogen phosphate
CID 23690393
butyl(2-ethylhexoxy)phosphinic acid
CID 57079247

Frequently Asked Questions

What is the IUPAC name of bis[bis(2-ethylhexoxy)phosphoryloxy]indiganyl bis(2-ethylhexyl) phosphate?
The IUPAC name of bis[bis(2-ethylhexoxy)phosphoryloxy]indiganyl bis(2-ethylhexyl) phosphate (CID 16704221) is bis[bis(2-ethylhexoxy)phosphoryloxy]indiganyl bis(2-ethylhexyl) phosphate.
What is the SMILES notation for bis[bis(2-ethylhexoxy)phosphoryloxy]indiganyl bis(2-ethylhexyl) phosphate?
The canonical SMILES for bis[bis(2-ethylhexoxy)phosphoryloxy]indiganyl bis(2-ethylhexyl) phosphate is CCCCC(CC)COP(=O)(OCC(CC)CCCC)O[In](OP(=O)(OCC(CC)CCCC)OCC(CC)CCCC)OP(=O)(OCC(CC)CCCC)OCC(CC)CCCC.
What is the InChIKey of bis[bis(2-ethylhexoxy)phosphoryloxy]indiganyl bis(2-ethylhexyl) phosphate?
The InChIKey is BKAJXNYECYHVMY-UHFFFAOYSA-K. The full InChI is InChI=1S/3C16H35O4P.In/c3*1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2;/h3*15-16H,5-14H2,1-4H3,(H,17,18);/q;;;+3/p-3.
What are the key properties of bis[bis(2-ethylhexoxy)phosphoryloxy]indiganyl bis(2-ethylhexyl) phosphate?
bis[bis(2-ethylhexoxy)phosphoryloxy]indiganyl bis(2-ethylhexyl) phosphate has a molecular weight of 1079.07 g/mol, XLogP of 17.74, 48 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[bis(2-ethylhexoxy)phosphoryloxy]indiganyl bis(2-ethylhexyl) phosphate is sourced from PubChem (CID 16704221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).