bis(3,6-ditert-butylnaphthalen-2-yl) [4-(trifluoromethyl)phenyl] phosphite

C43H50F3O3P — CID 19087200

IUPACbis(3,6-ditert-butylnaphthalen-2-yl) [4-(trifluoromethyl)phenyl] phosphite
SMILESCC(C)(C)c1ccc2cc(OP(Oc3ccc(C(F)(F)F)cc3)Oc3cc4ccc(C(C)(C)C)cc4cc3C(C)(C)C)c(C(C)(C)C)cc2c1
InChIInChI=1S/C43H50F3O3P/c1-39(2,3)32-15-13-27-25-37(35(41(7,8)9)23-29(27)21-32)48-50(47-34-19-17-31(18-20-34)43(44,45)46)49-38-26-28-14-16-33(40(4,5)6)22-30(28)24-36(38)42(10,11)12/h13-26H,1-12H3
InChIKeyZANMARNEDWBIJC-UHFFFAOYSA-N
MW702.84 g/mol
LogP13.97
Rot. Bonds6

About bis(3,6-ditert-butylnaphthalen-2-yl) [4-(trifluoromethyl)phenyl] phosphite

bis(3,6-ditert-butylnaphthalen-2-yl) [4-(trifluoromethyl)phenyl] phosphite (PubChem CID 19087200) has the molecular formula C43H50F3O3P and a molecular weight of 702.84 g/mol. Its IUPAC name is bis(3,6-ditert-butylnaphthalen-2-yl) [4-(trifluoromethyl)phenyl] phosphite.

Molecular Properties

Compound Namebis(3,6-ditert-butylnaphthalen-2-yl) [4-(trifluoromethyl)phenyl] phosphite
PubChem CID19087200
Molecular FormulaC43H50F3O3P
Molecular Weight702.84 g/mol
Exact Mass702.34
IUPAC Namebis(3,6-ditert-butylnaphthalen-2-yl) [4-(trifluoromethyl)phenyl] phosphite
SMILESCC(C)(C)c1ccc2cc(OP(Oc3ccc(C(F)(F)F)cc3)Oc3cc4ccc(C(C)(C)C)cc4cc3C(C)(C)C)c(C(C)(C)C)cc2c1
InChIInChI=1S/C43H50F3O3P/c1-39(2,3)32-15-13-27-25-37(35(41(7,8)9)23-29(27)21-32)48-50(47-34-19-17-31(18-20-34)43(44,45)46)49-38-26-28-14-16-33(40(4,5)6)22-30(28)24-36(38)42(10,11)12/h13-26H,1-12H3
InChIKeyZANMARNEDWBIJC-UHFFFAOYSA-N
XLogP13.97
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.84
LogP ≤ 513.97
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 bis(3,6-ditert-butylnaphthalen-2-yl) [4-(trifluoromethyl)phenyl] phosphite?
The IUPAC name of bis(3,6-ditert-butylnaphthalen-2-yl) [4-(trifluoromethyl)phenyl] phosphite (CID 19087200) is bis(3,6-ditert-butylnaphthalen-2-yl) [4-(trifluoromethyl)phenyl] phosphite.
What is the SMILES notation for bis(3,6-ditert-butylnaphthalen-2-yl) [4-(trifluoromethyl)phenyl] phosphite?
The canonical SMILES for bis(3,6-ditert-butylnaphthalen-2-yl) [4-(trifluoromethyl)phenyl] phosphite is CC(C)(C)c1ccc2cc(OP(Oc3ccc(C(F)(F)F)cc3)Oc3cc4ccc(C(C)(C)C)cc4cc3C(C)(C)C)c(C(C)(C)C)cc2c1.
What is the InChIKey of bis(3,6-ditert-butylnaphthalen-2-yl) [4-(trifluoromethyl)phenyl] phosphite?
The InChIKey is ZANMARNEDWBIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50F3O3P/c1-39(2,3)32-15-13-27-25-37(35(41(7,8)9)23-29(27)21-32)48-50(47-34-19-17-31(18-20-34)43(44,45)46)49-38-26-28-14-16-33(40(4,5)6)22-30(28)24-36(38)42(10,11)12/h13-26H,1-12H3.
What are the key properties of bis(3,6-ditert-butylnaphthalen-2-yl) [4-(trifluoromethyl)phenyl] phosphite?
bis(3,6-ditert-butylnaphthalen-2-yl) [4-(trifluoromethyl)phenyl] phosphite has a molecular weight of 702.84 g/mol, XLogP of 13.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,6-ditert-butylnaphthalen-2-yl) [4-(trifluoromethyl)phenyl] phosphite is sourced from PubChem (CID 19087200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).