3-[2,4,5-tris(3-phosphonopentan-3-yl)phenyl]pentan-3-ylphosphonic acid

C26H50O12P4 — CID 21395033

IUPAC3-[2,4,5-tris(3-phosphonopentan-3-yl)phenyl]pentan-3-ylphosphonic acid
SMILESCCC(CC)(c1cc(C(CC)(CC)P(=O)(O)O)c(C(CC)(CC)P(=O)(O)O)cc1C(CC)(CC)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C26H50O12P4/c1-9-23(10-2,39(27,28)29)19-17-21(25(13-5,14-6)41(33,34)35)22(26(15-7,16-8)42(36,37)38)18-20(19)24(11-3,12-4)40(30,31)32/h17-18H,9-16H2,1-8H3,(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)
InChIKeyXPMGWTZOGWPSKZ-UHFFFAOYSA-N
MW678.57 g/mol
LogP6.46
Rot. Bonds16

About 3-[2,4,5-tris(3-phosphonopentan-3-yl)phenyl]pentan-3-ylphosphonic acid

3-[2,4,5-tris(3-phosphonopentan-3-yl)phenyl]pentan-3-ylphosphonic acid (PubChem CID 21395033) has the molecular formula C26H50O12P4 and a molecular weight of 678.57 g/mol. Its IUPAC name is 3-[2,4,5-tris(3-phosphonopentan-3-yl)phenyl]pentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-[2,4,5-tris(3-phosphonopentan-3-yl)phenyl]pentan-3-ylphosphonic acid
PubChem CID21395033
Molecular FormulaC26H50O12P4
Molecular Weight678.57 g/mol
Exact Mass678.23
IUPAC Name3-[2,4,5-tris(3-phosphonopentan-3-yl)phenyl]pentan-3-ylphosphonic acid
SMILESCCC(CC)(c1cc(C(CC)(CC)P(=O)(O)O)c(C(CC)(CC)P(=O)(O)O)cc1C(CC)(CC)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C26H50O12P4/c1-9-23(10-2,39(27,28)29)19-17-21(25(13-5,14-6)41(33,34)35)22(26(15-7,16-8)42(36,37)38)18-20(19)24(11-3,12-4)40(30,31)32/h17-18H,9-16H2,1-8H3,(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)
InChIKeyXPMGWTZOGWPSKZ-UHFFFAOYSA-N
XLogP6.46
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.57
LogP ≤ 56.46
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4,5-tris(3-phosphonopentan-3-yl)phenyl]pentan-3-ylphosphonic acid?
The IUPAC name of 3-[2,4,5-tris(3-phosphonopentan-3-yl)phenyl]pentan-3-ylphosphonic acid (CID 21395033) is 3-[2,4,5-tris(3-phosphonopentan-3-yl)phenyl]pentan-3-ylphosphonic acid.
What is the SMILES notation for 3-[2,4,5-tris(3-phosphonopentan-3-yl)phenyl]pentan-3-ylphosphonic acid?
The canonical SMILES for 3-[2,4,5-tris(3-phosphonopentan-3-yl)phenyl]pentan-3-ylphosphonic acid is CCC(CC)(c1cc(C(CC)(CC)P(=O)(O)O)c(C(CC)(CC)P(=O)(O)O)cc1C(CC)(CC)P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 3-[2,4,5-tris(3-phosphonopentan-3-yl)phenyl]pentan-3-ylphosphonic acid?
The InChIKey is XPMGWTZOGWPSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O12P4/c1-9-23(10-2,39(27,28)29)19-17-21(25(13-5,14-6)41(33,34)35)22(26(15-7,16-8)42(36,37)38)18-20(19)24(11-3,12-4)40(30,31)32/h17-18H,9-16H2,1-8H3,(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38).
What are the key properties of 3-[2,4,5-tris(3-phosphonopentan-3-yl)phenyl]pentan-3-ylphosphonic acid?
3-[2,4,5-tris(3-phosphonopentan-3-yl)phenyl]pentan-3-ylphosphonic acid has a molecular weight of 678.57 g/mol, XLogP of 6.46, 16 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4,5-tris(3-phosphonopentan-3-yl)phenyl]pentan-3-ylphosphonic acid is sourced from PubChem (CID 21395033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).