bis(3,6-ditert-butylnaphthalen-2-yl) 2-methylbutan-2-yl phosphite

C41H57O3P — CID 19087191

IUPACbis(3,6-ditert-butylnaphthalen-2-yl) 2-methylbutan-2-yl phosphite
SMILESCCC(C)(C)OP(Oc1cc2ccc(C(C)(C)C)cc2cc1C(C)(C)C)Oc1cc2ccc(C(C)(C)C)cc2cc1C(C)(C)C
InChIInChI=1S/C41H57O3P/c1-16-41(14,15)44-45(42-35-25-27-17-19-31(37(2,3)4)21-29(27)23-33(35)39(8,9)10)43-36-26-28-18-20-32(38(5,6)7)22-30(28)24-34(36)40(11,12)13/h17-26H,16H2,1-15H3
InChIKeyZTUCMMKMEZKIIM-UHFFFAOYSA-N
MW628.88 g/mol
LogP13.07
Rot. Bonds7

About bis(3,6-ditert-butylnaphthalen-2-yl) 2-methylbutan-2-yl phosphite

bis(3,6-ditert-butylnaphthalen-2-yl) 2-methylbutan-2-yl phosphite (PubChem CID 19087191) has the molecular formula C41H57O3P and a molecular weight of 628.88 g/mol. Its IUPAC name is bis(3,6-ditert-butylnaphthalen-2-yl) 2-methylbutan-2-yl phosphite.

Molecular Properties

Compound Namebis(3,6-ditert-butylnaphthalen-2-yl) 2-methylbutan-2-yl phosphite
PubChem CID19087191
Molecular FormulaC41H57O3P
Molecular Weight628.88 g/mol
Exact Mass628.40
IUPAC Namebis(3,6-ditert-butylnaphthalen-2-yl) 2-methylbutan-2-yl phosphite
SMILESCCC(C)(C)OP(Oc1cc2ccc(C(C)(C)C)cc2cc1C(C)(C)C)Oc1cc2ccc(C(C)(C)C)cc2cc1C(C)(C)C
InChIInChI=1S/C41H57O3P/c1-16-41(14,15)44-45(42-35-25-27-17-19-31(37(2,3)4)21-29(27)23-33(35)39(8,9)10)43-36-26-28-18-20-32(38(5,6)7)22-30(28)24-34(36)40(11,12)13/h17-26H,16H2,1-15H3
InChIKeyZTUCMMKMEZKIIM-UHFFFAOYSA-N
XLogP13.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.88
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Hydroxypyrene
CID 21387
Tris(2,4-di-tert-butylphenyl) phosphite
CID 91601
4,4',4''-(1-Methylpropanyl-3-ylidene)tris(6-tert-butyl-m-cresol)
CID 92905
Tetrakis(2,4-di-tert-butylphenyl) (1,1-biphenyl)-4,4'-diylbisphosphonite
CID 93207
P,P'-(Butylidenebis(2-(1,1-dimethylethyl)-5-methyl-4,1-phenylene)) bis(P,P-ditridecyl phosphite)
CID 14440926
6-Hydroxychrysene
CID 37766
Tris(2,4-DI-tert-butylphenyl)phosphate
CID 14572930
5-Ethenyl-1-methyl-2,7-phenanthrenediol
CID 5316810
4,4'-Isopropylidenebis(2-tert-butylphenol) bis(4-nonylphenyl) phosphite
CID 88417
6-(4-Hydroxy-phenyl)-1-phenyl-naphthalen-2-ol
CID 10171886
6-(4-Hydroxy-phenyl)-1-methyl-naphthalen-2-ol
CID 10308075
6-(3-Hydroxyphenyl)-1-phenyl-2-naphthol
CID 24894072

Frequently Asked Questions

What is the IUPAC name of bis(3,6-ditert-butylnaphthalen-2-yl) 2-methylbutan-2-yl phosphite?
The IUPAC name of bis(3,6-ditert-butylnaphthalen-2-yl) 2-methylbutan-2-yl phosphite (CID 19087191) is bis(3,6-ditert-butylnaphthalen-2-yl) 2-methylbutan-2-yl phosphite.
What is the SMILES notation for bis(3,6-ditert-butylnaphthalen-2-yl) 2-methylbutan-2-yl phosphite?
The canonical SMILES for bis(3,6-ditert-butylnaphthalen-2-yl) 2-methylbutan-2-yl phosphite is CCC(C)(C)OP(Oc1cc2ccc(C(C)(C)C)cc2cc1C(C)(C)C)Oc1cc2ccc(C(C)(C)C)cc2cc1C(C)(C)C.
What is the InChIKey of bis(3,6-ditert-butylnaphthalen-2-yl) 2-methylbutan-2-yl phosphite?
The InChIKey is ZTUCMMKMEZKIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57O3P/c1-16-41(14,15)44-45(42-35-25-27-17-19-31(37(2,3)4)21-29(27)23-33(35)39(8,9)10)43-36-26-28-18-20-32(38(5,6)7)22-30(28)24-34(36)40(11,12)13/h17-26H,16H2,1-15H3.
What are the key properties of bis(3,6-ditert-butylnaphthalen-2-yl) 2-methylbutan-2-yl phosphite?
bis(3,6-ditert-butylnaphthalen-2-yl) 2-methylbutan-2-yl phosphite has a molecular weight of 628.88 g/mol, XLogP of 13.07, 7 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) 2-methylbutan-2-yl phosphite is sourced from PubChem (CID 19087191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).