trihydroxy-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-λ5-phosphane

C28H45O3P — CID 67902821

IUPACtrihydroxy-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-λ5-phosphane
SMILESCC(C)(C)CC(C)(C)c1ccc(P(O)(O)(O)c2ccc(C(C)(C)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H45O3P/c1-25(2,3)19-27(7,8)21-11-15-23(16-12-21)32(29,30,31)24-17-13-22(14-18-24)28(9,10)20-26(4,5)6/h11-18,29-31H,19-20H2,1-10H3
InChIKeyORNIFJICVQMMDF-UHFFFAOYSA-N
MW460.64 g/mol
LogP6.34
Rot. Bonds6

About trihydroxy-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-λ5-phosphane

trihydroxy-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-λ5-phosphane (PubChem CID 67902821) has the molecular formula C28H45O3P and a molecular weight of 460.64 g/mol. Its IUPAC name is trihydroxy-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-λ5-phosphane.

Molecular Properties

Compound Nametrihydroxy-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-λ5-phosphane
PubChem CID67902821
Molecular FormulaC28H45O3P
Molecular Weight460.64 g/mol
Exact Mass460.31
IUPAC Nametrihydroxy-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-λ5-phosphane
SMILESCC(C)(C)CC(C)(C)c1ccc(P(O)(O)(O)c2ccc(C(C)(C)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H45O3P/c1-25(2,3)19-27(7,8)21-11-15-23(16-12-21)32(29,30,31)24-17-13-22(14-18-24)28(9,10)20-26(4,5)6/h11-18,29-31H,19-20H2,1-10H3
InChIKeyORNIFJICVQMMDF-UHFFFAOYSA-N
XLogP6.34
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trihydroxy-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-λ5-phosphane?
The IUPAC name of trihydroxy-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-λ5-phosphane (CID 67902821) is trihydroxy-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-λ5-phosphane.
What is the SMILES notation for trihydroxy-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-λ5-phosphane?
The canonical SMILES for trihydroxy-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-λ5-phosphane is CC(C)(C)CC(C)(C)c1ccc(P(O)(O)(O)c2ccc(C(C)(C)CC(C)(C)C)cc2)cc1.
What is the InChIKey of trihydroxy-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-λ5-phosphane?
The InChIKey is ORNIFJICVQMMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45O3P/c1-25(2,3)19-27(7,8)21-11-15-23(16-12-21)32(29,30,31)24-17-13-22(14-18-24)28(9,10)20-26(4,5)6/h11-18,29-31H,19-20H2,1-10H3.
What are the key properties of trihydroxy-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-λ5-phosphane?
trihydroxy-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-λ5-phosphane has a molecular weight of 460.64 g/mol, XLogP of 6.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trihydroxy-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-λ5-phosphane is sourced from PubChem (CID 67902821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).