[10-(diphosphanyloxy)-11-methyl-1-pent-2-ynylheptadeca-2,6,8,13-tetraen-4-ynoxy]-bis(phosphanyl)phosphane

C23H37O2P5 — CID 72542029

IUPAC[10-(diphosphanyloxy)-11-methyl-1-pent-2-ynylheptadeca-2,6,8,13-tetraen-4-ynoxy]-bis(phosphanyl)phosphane
SMILESCCC#CCC(C=CC#CC=CC=CC(OPP)C(C)CC=CCCC)OP(P)P
InChIInChI=1S/C23H37O2P5/c1-4-6-8-14-17-21(3)23(24-29-26)20-16-12-10-9-11-15-19-22(25-30(27)28)18-13-7-5-2/h8,10,12,14-16,19-23,29H,4-6,17-18,26-28H2,1-3H3
InChIKeyQYNKIOQLXWUHDV-UHFFFAOYSA-N
MW500.42 g/mol
LogP7.98
Rot. Bonds13

About [10-(diphosphanyloxy)-11-methyl-1-pent-2-ynylheptadeca-2,6,8,13-tetraen-4-ynoxy]-bis(phosphanyl)phosphane

[10-(diphosphanyloxy)-11-methyl-1-pent-2-ynylheptadeca-2,6,8,13-tetraen-4-ynoxy]-bis(phosphanyl)phosphane (PubChem CID 72542029) has the molecular formula C23H37O2P5 and a molecular weight of 500.42 g/mol. Its IUPAC name is [10-(diphosphanyloxy)-11-methyl-1-pent-2-ynylheptadeca-2,6,8,13-tetraen-4-ynoxy]-bis(phosphanyl)phosphane.

Molecular Properties

Compound Name[10-(diphosphanyloxy)-11-methyl-1-pent-2-ynylheptadeca-2,6,8,13-tetraen-4-ynoxy]-bis(phosphanyl)phosphane
PubChem CID72542029
Molecular FormulaC23H37O2P5
Molecular Weight500.42 g/mol
Exact Mass500.15
IUPAC Name[10-(diphosphanyloxy)-11-methyl-1-pent-2-ynylheptadeca-2,6,8,13-tetraen-4-ynoxy]-bis(phosphanyl)phosphane
SMILESCCC#CCC(C=CC#CC=CC=CC(OPP)C(C)CC=CCCC)OP(P)P
InChIInChI=1S/C23H37O2P5/c1-4-6-8-14-17-21(3)23(24-29-26)20-16-12-10-9-11-15-19-22(25-30(27)28)18-13-7-5-2/h8,10,12,14-16,19-23,29H,4-6,17-18,26-28H2,1-3H3
InChIKeyQYNKIOQLXWUHDV-UHFFFAOYSA-N
XLogP7.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.42
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [10-(diphosphanyloxy)-11-methyl-1-pent-2-ynylheptadeca-2,6,8,13-tetraen-4-ynoxy]-bis(phosphanyl)phosphane?
The IUPAC name of [10-(diphosphanyloxy)-11-methyl-1-pent-2-ynylheptadeca-2,6,8,13-tetraen-4-ynoxy]-bis(phosphanyl)phosphane (CID 72542029) is [10-(diphosphanyloxy)-11-methyl-1-pent-2-ynylheptadeca-2,6,8,13-tetraen-4-ynoxy]-bis(phosphanyl)phosphane.
What is the SMILES notation for [10-(diphosphanyloxy)-11-methyl-1-pent-2-ynylheptadeca-2,6,8,13-tetraen-4-ynoxy]-bis(phosphanyl)phosphane?
The canonical SMILES for [10-(diphosphanyloxy)-11-methyl-1-pent-2-ynylheptadeca-2,6,8,13-tetraen-4-ynoxy]-bis(phosphanyl)phosphane is CCC#CCC(C=CC#CC=CC=CC(OPP)C(C)CC=CCCC)OP(P)P.
What is the InChIKey of [10-(diphosphanyloxy)-11-methyl-1-pent-2-ynylheptadeca-2,6,8,13-tetraen-4-ynoxy]-bis(phosphanyl)phosphane?
The InChIKey is QYNKIOQLXWUHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37O2P5/c1-4-6-8-14-17-21(3)23(24-29-26)20-16-12-10-9-11-15-19-22(25-30(27)28)18-13-7-5-2/h8,10,12,14-16,19-23,29H,4-6,17-18,26-28H2,1-3H3.
What are the key properties of [10-(diphosphanyloxy)-11-methyl-1-pent-2-ynylheptadeca-2,6,8,13-tetraen-4-ynoxy]-bis(phosphanyl)phosphane?
[10-(diphosphanyloxy)-11-methyl-1-pent-2-ynylheptadeca-2,6,8,13-tetraen-4-ynoxy]-bis(phosphanyl)phosphane has a molecular weight of 500.42 g/mol, XLogP of 7.98, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(diphosphanyloxy)-11-methyl-1-pent-2-ynylheptadeca-2,6,8,13-tetraen-4-ynoxy]-bis(phosphanyl)phosphane is sourced from PubChem (CID 72542029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).