[2,3-bis(3,6-ditert-butylnaphthalen-2-yl)phenyl] phosphite

C42H49O3P-2 — CID 19087229

IUPAC[2,3-bis(3,6-ditert-butylnaphthalen-2-yl)phenyl] phosphite
SMILESCC(C)(C)c1ccc2cc(-c3cccc(OP([O-])[O-])c3-c3cc4ccc(C(C)(C)C)cc4cc3C(C)(C)C)c(C(C)(C)C)cc2c1
InChIInChI=1S/C42H49O3P/c1-39(2,3)30-18-16-26-22-33(35(41(7,8)9)24-28(26)20-30)32-14-13-15-37(45-46(43)44)38(32)34-23-27-17-19-31(40(4,5)6)21-29(27)25-36(34)42(10,11)12/h13-25H,1-12H3/q-2
InChIKeyNWKAGHPMNXOTMM-UHFFFAOYSA-N
MW632.83 g/mol
LogP10.84
Rot. Bonds4

About [2,3-bis(3,6-ditert-butylnaphthalen-2-yl)phenyl] phosphite

[2,3-bis(3,6-ditert-butylnaphthalen-2-yl)phenyl] phosphite (PubChem CID 19087229) has the molecular formula C42H49O3P-2 and a molecular weight of 632.83 g/mol. Its IUPAC name is [2,3-bis(3,6-ditert-butylnaphthalen-2-yl)phenyl] phosphite.

Molecular Properties

Compound Name[2,3-bis(3,6-ditert-butylnaphthalen-2-yl)phenyl] phosphite
PubChem CID19087229
Molecular FormulaC42H49O3P-2
Molecular Weight632.83 g/mol
Exact Mass632.34
IUPAC Name[2,3-bis(3,6-ditert-butylnaphthalen-2-yl)phenyl] phosphite
SMILESCC(C)(C)c1ccc2cc(-c3cccc(OP([O-])[O-])c3-c3cc4ccc(C(C)(C)C)cc4cc3C(C)(C)C)c(C(C)(C)C)cc2c1
InChIInChI=1S/C42H49O3P/c1-39(2,3)30-18-16-26-22-33(35(41(7,8)9)24-28(26)20-30)32-14-13-15-37(45-46(43)44)38(32)34-23-27-17-19-31(40(4,5)6)21-29(27)25-36(34)42(10,11)12/h13-25H,1-12H3/q-2
InChIKeyNWKAGHPMNXOTMM-UHFFFAOYSA-N
XLogP10.84
TPSA55.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.83
LogP ≤ 510.84
H-Bond Donors ≤ 50
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 [2,3-bis(3,6-ditert-butylnaphthalen-2-yl)phenyl] phosphite?
The IUPAC name of [2,3-bis(3,6-ditert-butylnaphthalen-2-yl)phenyl] phosphite (CID 19087229) is [2,3-bis(3,6-ditert-butylnaphthalen-2-yl)phenyl] phosphite.
What is the SMILES notation for [2,3-bis(3,6-ditert-butylnaphthalen-2-yl)phenyl] phosphite?
The canonical SMILES for [2,3-bis(3,6-ditert-butylnaphthalen-2-yl)phenyl] phosphite is CC(C)(C)c1ccc2cc(-c3cccc(OP([O-])[O-])c3-c3cc4ccc(C(C)(C)C)cc4cc3C(C)(C)C)c(C(C)(C)C)cc2c1.
What is the InChIKey of [2,3-bis(3,6-ditert-butylnaphthalen-2-yl)phenyl] phosphite?
The InChIKey is NWKAGHPMNXOTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49O3P/c1-39(2,3)30-18-16-26-22-33(35(41(7,8)9)24-28(26)20-30)32-14-13-15-37(45-46(43)44)38(32)34-23-27-17-19-31(40(4,5)6)21-29(27)25-36(34)42(10,11)12/h13-25H,1-12H3/q-2.
What are the key properties of [2,3-bis(3,6-ditert-butylnaphthalen-2-yl)phenyl] phosphite?
[2,3-bis(3,6-ditert-butylnaphthalen-2-yl)phenyl] phosphite has a molecular weight of 632.83 g/mol, XLogP of 10.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(3,6-ditert-butylnaphthalen-2-yl)phenyl] phosphite is sourced from PubChem (CID 19087229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).