1,7-bis(diphenylphosphanyl)heptane-1,7-dione

C31H30O2P2 — CID 13144223

IUPAC1,7-bis(diphenylphosphanyl)heptane-1,7-dione
SMILESO=C(CCCCCC(=O)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30O2P2/c32-30(34(26-16-6-1-7-17-26)27-18-8-2-9-19-27)24-14-5-15-25-31(33)35(28-20-10-3-11-21-28)29-22-12-4-13-23-29/h1-4,6-13,16-23H,5,14-15,24-25H2
InChIKeyBSISSDMWOGGTEF-UHFFFAOYSA-N
MW496.53 g/mol
LogP6.26
Rot. Bonds12

About 1,7-bis(diphenylphosphanyl)heptane-1,7-dione

1,7-bis(diphenylphosphanyl)heptane-1,7-dione (PubChem CID 13144223) has the molecular formula C31H30O2P2 and a molecular weight of 496.53 g/mol. Its IUPAC name is 1,7-bis(diphenylphosphanyl)heptane-1,7-dione.

Molecular Properties

Compound Name1,7-bis(diphenylphosphanyl)heptane-1,7-dione
PubChem CID13144223
Molecular FormulaC31H30O2P2
Molecular Weight496.53 g/mol
Exact Mass496.17
IUPAC Name1,7-bis(diphenylphosphanyl)heptane-1,7-dione
SMILESO=C(CCCCCC(=O)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30O2P2/c32-30(34(26-16-6-1-7-17-26)27-18-8-2-9-19-27)24-14-5-15-25-31(33)35(28-20-10-3-11-21-28)29-22-12-4-13-23-29/h1-4,6-13,16-23H,5,14-15,24-25H2
InChIKeyBSISSDMWOGGTEF-UHFFFAOYSA-N
XLogP6.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(diphenylphosphanyl)propane-1,3-dione
CID 13144216
8-diphenylphosphanyloctanoic acid
CID 20679688
10-diphenylphosphanyldecanoic acid
CID 71402645
1-S,8-S-diphenyl octanebis(thioate)
CID 587568
2,2,2-trichloro-1-diphenylphosphanylethanone
CID 12909111
octanoic acid;triphenylphosphane;hydrobromide
CID 173304615
1,15-diphenylpentadecane-1,15-dione
CID 159981687
S-[(Z)-10,11-bis(diphenylphosphanyl)undec-10-enyl] ethanethioate
CID 102075255
decanedioic acid;phthalic acid
CID 67564124
1,1'-biphenyl;decanedioic acid;hydrazine
CID 159076350
1-diphenylphosphanyl-2,2-difluoroethanone
CID 23414438
9-carboxynonyl(triphenyl)phosphanium iodide
CID 126698035

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(diphenylphosphanyl)heptane-1,7-dione?
The IUPAC name of 1,7-bis(diphenylphosphanyl)heptane-1,7-dione (CID 13144223) is 1,7-bis(diphenylphosphanyl)heptane-1,7-dione.
What is the SMILES notation for 1,7-bis(diphenylphosphanyl)heptane-1,7-dione?
The canonical SMILES for 1,7-bis(diphenylphosphanyl)heptane-1,7-dione is O=C(CCCCCC(=O)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,7-bis(diphenylphosphanyl)heptane-1,7-dione?
The InChIKey is BSISSDMWOGGTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O2P2/c32-30(34(26-16-6-1-7-17-26)27-18-8-2-9-19-27)24-14-5-15-25-31(33)35(28-20-10-3-11-21-28)29-22-12-4-13-23-29/h1-4,6-13,16-23H,5,14-15,24-25H2.
What are the key properties of 1,7-bis(diphenylphosphanyl)heptane-1,7-dione?
1,7-bis(diphenylphosphanyl)heptane-1,7-dione has a molecular weight of 496.53 g/mol, XLogP of 6.26, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(diphenylphosphanyl)heptane-1,7-dione is sourced from PubChem (CID 13144223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).