bis[4-methyl-2-(2-methylheptan-2-yl)phenyl] phenyl phosphite

C36H51O3P — CID 66925886

IUPACbis[4-methyl-2-(2-methylheptan-2-yl)phenyl] phenyl phosphite
SMILESCCCCCC(C)(C)c1cc(C)ccc1OP(Oc1ccccc1)Oc1ccc(C)cc1C(C)(C)CCCCC
InChIInChI=1S/C36H51O3P/c1-9-11-16-24-35(5,6)31-26-28(3)20-22-33(31)38-40(37-30-18-14-13-15-19-30)39-34-23-21-29(4)27-32(34)36(7,8)25-17-12-10-2/h13-15,18-23,26-27H,9-12,16-17,24-25H2,1-8H3
InChIKeyNQZBLSVBKZKUCE-UHFFFAOYSA-N
MW562.78 g/mol
LogP11.78
Rot. Bonds16

About bis[4-methyl-2-(2-methylheptan-2-yl)phenyl] phenyl phosphite

bis[4-methyl-2-(2-methylheptan-2-yl)phenyl] phenyl phosphite (PubChem CID 66925886) has the molecular formula C36H51O3P and a molecular weight of 562.78 g/mol. Its IUPAC name is bis[4-methyl-2-(2-methylheptan-2-yl)phenyl] phenyl phosphite.

Molecular Properties

Compound Namebis[4-methyl-2-(2-methylheptan-2-yl)phenyl] phenyl phosphite
PubChem CID66925886
Molecular FormulaC36H51O3P
Molecular Weight562.78 g/mol
Exact Mass562.36
IUPAC Namebis[4-methyl-2-(2-methylheptan-2-yl)phenyl] phenyl phosphite
SMILESCCCCCC(C)(C)c1cc(C)ccc1OP(Oc1ccccc1)Oc1ccc(C)cc1C(C)(C)CCCCC
InChIInChI=1S/C36H51O3P/c1-9-11-16-24-35(5,6)31-26-28(3)20-22-33(31)38-40(37-30-18-14-13-15-19-30)39-34-23-21-29(4)27-32(34)36(7,8)25-17-12-10-2/h13-15,18-23,26-27H,9-12,16-17,24-25H2,1-8H3
InChIKeyNQZBLSVBKZKUCE-UHFFFAOYSA-N
XLogP11.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.78
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-methyl-2-(2-methylheptan-2-yl)phenyl] phenyl phosphite?
The IUPAC name of bis[4-methyl-2-(2-methylheptan-2-yl)phenyl] phenyl phosphite (CID 66925886) is bis[4-methyl-2-(2-methylheptan-2-yl)phenyl] phenyl phosphite.
What is the SMILES notation for bis[4-methyl-2-(2-methylheptan-2-yl)phenyl] phenyl phosphite?
The canonical SMILES for bis[4-methyl-2-(2-methylheptan-2-yl)phenyl] phenyl phosphite is CCCCCC(C)(C)c1cc(C)ccc1OP(Oc1ccccc1)Oc1ccc(C)cc1C(C)(C)CCCCC.
What is the InChIKey of bis[4-methyl-2-(2-methylheptan-2-yl)phenyl] phenyl phosphite?
The InChIKey is NQZBLSVBKZKUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51O3P/c1-9-11-16-24-35(5,6)31-26-28(3)20-22-33(31)38-40(37-30-18-14-13-15-19-30)39-34-23-21-29(4)27-32(34)36(7,8)25-17-12-10-2/h13-15,18-23,26-27H,9-12,16-17,24-25H2,1-8H3.
What are the key properties of bis[4-methyl-2-(2-methylheptan-2-yl)phenyl] phenyl phosphite?
bis[4-methyl-2-(2-methylheptan-2-yl)phenyl] phenyl phosphite has a molecular weight of 562.78 g/mol, XLogP of 11.78, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-methyl-2-(2-methylheptan-2-yl)phenyl] phenyl phosphite is sourced from PubChem (CID 66925886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).