4-tert-butyl-2-[3-[2-(diphenylphosphanylmethyl)-6-methylphenyl]phosphanylhexan-3-yl]-6-methylphenol

C37H46OP2 — CID 71191439

IUPAC4-tert-butyl-2-[3-[2-(diphenylphosphanylmethyl)-6-methylphenyl]phosphanylhexan-3-yl]-6-methylphenol
SMILESCCCC(CC)(Pc1c(C)cccc1CP(c1ccccc1)c1ccccc1)c1cc(C(C)(C)C)cc(C)c1O
InChIInChI=1S/C37H46OP2/c1-8-23-37(9-2,33-25-30(36(5,6)7)24-28(4)34(33)38)39-35-27(3)17-16-18-29(35)26-40(31-19-12-10-13-20-31)32-21-14-11-15-22-32/h10-22,24-25,38-39H,8-9,23,26H2,1-7H3
InChIKeyOTHJVXZKSOZHOR-UHFFFAOYSA-N
MW568.72 g/mol
LogP9.35
Rot. Bonds10

About 4-tert-butyl-2-[3-[2-(diphenylphosphanylmethyl)-6-methylphenyl]phosphanylhexan-3-yl]-6-methylphenol

4-tert-butyl-2-[3-[2-(diphenylphosphanylmethyl)-6-methylphenyl]phosphanylhexan-3-yl]-6-methylphenol (PubChem CID 71191439) has the molecular formula C37H46OP2 and a molecular weight of 568.72 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-[2-(diphenylphosphanylmethyl)-6-methylphenyl]phosphanylhexan-3-yl]-6-methylphenol.

Molecular Properties

Compound Name4-tert-butyl-2-[3-[2-(diphenylphosphanylmethyl)-6-methylphenyl]phosphanylhexan-3-yl]-6-methylphenol
PubChem CID71191439
Molecular FormulaC37H46OP2
Molecular Weight568.72 g/mol
Exact Mass568.30
IUPAC Name4-tert-butyl-2-[3-[2-(diphenylphosphanylmethyl)-6-methylphenyl]phosphanylhexan-3-yl]-6-methylphenol
SMILESCCCC(CC)(Pc1c(C)cccc1CP(c1ccccc1)c1ccccc1)c1cc(C(C)(C)C)cc(C)c1O
InChIInChI=1S/C37H46OP2/c1-8-23-37(9-2,33-25-30(36(5,6)7)24-28(4)34(33)38)39-35-27(3)17-16-18-29(35)26-40(31-19-12-10-13-20-31)32-21-14-11-15-22-32/h10-22,24-25,38-39H,8-9,23,26H2,1-7H3
InChIKeyOTHJVXZKSOZHOR-UHFFFAOYSA-N
XLogP9.35
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[3-[2-(diphenylphosphanylmethyl)-6-methylphenyl]phosphanylhexan-3-yl]-6-methylphenol?
The IUPAC name of 4-tert-butyl-2-[3-[2-(diphenylphosphanylmethyl)-6-methylphenyl]phosphanylhexan-3-yl]-6-methylphenol (CID 71191439) is 4-tert-butyl-2-[3-[2-(diphenylphosphanylmethyl)-6-methylphenyl]phosphanylhexan-3-yl]-6-methylphenol.
What is the SMILES notation for 4-tert-butyl-2-[3-[2-(diphenylphosphanylmethyl)-6-methylphenyl]phosphanylhexan-3-yl]-6-methylphenol?
The canonical SMILES for 4-tert-butyl-2-[3-[2-(diphenylphosphanylmethyl)-6-methylphenyl]phosphanylhexan-3-yl]-6-methylphenol is CCCC(CC)(Pc1c(C)cccc1CP(c1ccccc1)c1ccccc1)c1cc(C(C)(C)C)cc(C)c1O.
What is the InChIKey of 4-tert-butyl-2-[3-[2-(diphenylphosphanylmethyl)-6-methylphenyl]phosphanylhexan-3-yl]-6-methylphenol?
The InChIKey is OTHJVXZKSOZHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46OP2/c1-8-23-37(9-2,33-25-30(36(5,6)7)24-28(4)34(33)38)39-35-27(3)17-16-18-29(35)26-40(31-19-12-10-13-20-31)32-21-14-11-15-22-32/h10-22,24-25,38-39H,8-9,23,26H2,1-7H3.
What are the key properties of 4-tert-butyl-2-[3-[2-(diphenylphosphanylmethyl)-6-methylphenyl]phosphanylhexan-3-yl]-6-methylphenol?
4-tert-butyl-2-[3-[2-(diphenylphosphanylmethyl)-6-methylphenyl]phosphanylhexan-3-yl]-6-methylphenol has a molecular weight of 568.72 g/mol, XLogP of 9.35, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[3-[2-(diphenylphosphanylmethyl)-6-methylphenyl]phosphanylhexan-3-yl]-6-methylphenol is sourced from PubChem (CID 71191439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).