bis[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyphenyl]ethoxy]-oxophosphanium

C40H72N4O5P3+ — CID 175218280

IUPACbis[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyphenyl]ethoxy]-oxophosphanium
SMILESCC(C)N(C(C)C)P(Oc1ccccc1CCO[P+](=O)OCCc1ccccc1OP(N(C(C)C)C(C)C)N(C(C)C)C(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C40H72N4O5P3/c1-29(2)41(30(3)4)50(42(31(5)6)32(7)8)48-39-23-19-17-21-37(39)25-27-46-52(45)47-28-26-38-22-18-20-24-40(38)49-51(43(33(9)10)34(11)12)44(35(13)14)36(15)16/h17-24,29-36H,25-28H2,1-16H3/q+1
InChIKeyUODBVMJCLQASCT-UHFFFAOYSA-N
MW781.96 g/mol
LogP11.85
Rot. Bonds24

About bis[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyphenyl]ethoxy]-oxophosphanium

bis[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyphenyl]ethoxy]-oxophosphanium (PubChem CID 175218280) has the molecular formula C40H72N4O5P3+ and a molecular weight of 781.96 g/mol. Its IUPAC name is bis[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyphenyl]ethoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyphenyl]ethoxy]-oxophosphanium
PubChem CID175218280
Molecular FormulaC40H72N4O5P3+
Molecular Weight781.96 g/mol
Exact Mass781.47
IUPAC Namebis[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyphenyl]ethoxy]-oxophosphanium
SMILESCC(C)N(C(C)C)P(Oc1ccccc1CCO[P+](=O)OCCc1ccccc1OP(N(C(C)C)C(C)C)N(C(C)C)C(C)C)N(C(C)C)C(C)C
InChIInChI=1S/C40H72N4O5P3/c1-29(2)41(30(3)4)50(42(31(5)6)32(7)8)48-39-23-19-17-21-37(39)25-27-46-52(45)47-28-26-38-22-18-20-24-40(38)49-51(43(33(9)10)34(11)12)44(35(13)14)36(15)16/h17-24,29-36H,25-28H2,1-16H3/q+1
InChIKeyUODBVMJCLQASCT-UHFFFAOYSA-N
XLogP11.85
TPSA66.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.96
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyphenyl]ethoxy]-oxophosphanium?
The IUPAC name of bis[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyphenyl]ethoxy]-oxophosphanium (CID 175218280) is bis[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyphenyl]ethoxy]-oxophosphanium.
What is the SMILES notation for bis[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyphenyl]ethoxy]-oxophosphanium?
The canonical SMILES for bis[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyphenyl]ethoxy]-oxophosphanium is CC(C)N(C(C)C)P(Oc1ccccc1CCO[P+](=O)OCCc1ccccc1OP(N(C(C)C)C(C)C)N(C(C)C)C(C)C)N(C(C)C)C(C)C.
What is the InChIKey of bis[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyphenyl]ethoxy]-oxophosphanium?
The InChIKey is UODBVMJCLQASCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72N4O5P3/c1-29(2)41(30(3)4)50(42(31(5)6)32(7)8)48-39-23-19-17-21-37(39)25-27-46-52(45)47-28-26-38-22-18-20-24-40(38)49-51(43(33(9)10)34(11)12)44(35(13)14)36(15)16/h17-24,29-36H,25-28H2,1-16H3/q+1.
What are the key properties of bis[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyphenyl]ethoxy]-oxophosphanium?
bis[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyphenyl]ethoxy]-oxophosphanium has a molecular weight of 781.96 g/mol, XLogP of 11.85, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-bis[di(propan-2-yl)amino]phosphanyloxyphenyl]ethoxy]-oxophosphanium is sourced from PubChem (CID 175218280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).