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

C45H57O3P — CID 19087275

IUPACbis(3,6-ditert-butylnaphthalen-2-yl) (2-propan-2-ylphenyl) phosphite
SMILESCC(C)c1ccccc1OP(Oc1cc2ccc(C(C)(C)C)cc2cc1C(C)(C)C)Oc1cc2ccc(C(C)(C)C)cc2cc1C(C)(C)C
InChIInChI=1S/C45H57O3P/c1-29(2)36-17-15-16-18-39(36)46-49(47-40-27-30-19-21-34(42(3,4)5)23-32(30)25-37(40)44(9,10)11)48-41-28-31-20-22-35(43(6,7)8)24-33(31)26-38(41)45(12,13)14/h15-29H,1-14H3
InChIKeyWQXLGUGMXMFPNK-UHFFFAOYSA-N
MW676.92 g/mol
LogP14.07
Rot. Bonds7

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

bis(3,6-ditert-butylnaphthalen-2-yl) (2-propan-2-ylphenyl) phosphite (PubChem CID 19087275) has the molecular formula C45H57O3P and a molecular weight of 676.92 g/mol. Its IUPAC name is bis(3,6-ditert-butylnaphthalen-2-yl) (2-propan-2-ylphenyl) phosphite.

Molecular Properties

Compound Namebis(3,6-ditert-butylnaphthalen-2-yl) (2-propan-2-ylphenyl) phosphite
PubChem CID19087275
Molecular FormulaC45H57O3P
Molecular Weight676.92 g/mol
Exact Mass676.40
IUPAC Namebis(3,6-ditert-butylnaphthalen-2-yl) (2-propan-2-ylphenyl) phosphite
SMILESCC(C)c1ccccc1OP(Oc1cc2ccc(C(C)(C)C)cc2cc1C(C)(C)C)Oc1cc2ccc(C(C)(C)C)cc2cc1C(C)(C)C
InChIInChI=1S/C45H57O3P/c1-29(2)36-17-15-16-18-39(36)46-49(47-40-27-30-19-21-34(42(3,4)5)23-32(30)25-37(40)44(9,10)11)48-41-28-31-20-22-35(43(6,7)8)24-33(31)26-38(41)45(12,13)14/h15-29H,1-14H3
InChIKeyWQXLGUGMXMFPNK-UHFFFAOYSA-N
XLogP14.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.92
LogP ≤ 514.07
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

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
2,4,8,10-Tetraoxa-3,9-diphosphaspiro(5.5)undecane, 3,9-bis(2,4-bis(1-methyl-1-phenylethyl)phenoxy)-
CID 164499
P,P'-(Butylidenebis(2-(1,1-dimethylethyl)-5-methyl-4,1-phenylene)) bis(P,P-ditridecyl phosphite)
CID 14440926
3-Hydroxybenzo(a)pyrene
CID 25890
Phenol, 4,4',4''-(1-methyl-1-propanyl-3-ylidene)tris[2-cyclohexyl-5-methyl-
CID 14228559
4,4'-Isopropylidenebis(2-tert-butylphenol) bis(4-nonylphenyl) phosphite
CID 88417
11-Hydroxybenzo(a)pyrene
CID 42029
6-(4-Hydroxy-phenyl)-1-phenyl-naphthalen-2-ol
CID 10171886
6-(3-Hydroxyphenyl)-1-phenyl-2-naphthol
CID 24894072
Podototarin
CID 5320650

Frequently Asked Questions

What is the IUPAC name of bis(3,6-ditert-butylnaphthalen-2-yl) (2-propan-2-ylphenyl) phosphite?
The IUPAC name of bis(3,6-ditert-butylnaphthalen-2-yl) (2-propan-2-ylphenyl) phosphite (CID 19087275) is bis(3,6-ditert-butylnaphthalen-2-yl) (2-propan-2-ylphenyl) phosphite.
What is the SMILES notation for bis(3,6-ditert-butylnaphthalen-2-yl) (2-propan-2-ylphenyl) phosphite?
The canonical SMILES for bis(3,6-ditert-butylnaphthalen-2-yl) (2-propan-2-ylphenyl) phosphite is CC(C)c1ccccc1OP(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-propan-2-ylphenyl) phosphite?
The InChIKey is WQXLGUGMXMFPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57O3P/c1-29(2)36-17-15-16-18-39(36)46-49(47-40-27-30-19-21-34(42(3,4)5)23-32(30)25-37(40)44(9,10)11)48-41-28-31-20-22-35(43(6,7)8)24-33(31)26-38(41)45(12,13)14/h15-29H,1-14H3.
What are the key properties of bis(3,6-ditert-butylnaphthalen-2-yl) (2-propan-2-ylphenyl) phosphite?
bis(3,6-ditert-butylnaphthalen-2-yl) (2-propan-2-ylphenyl) phosphite has a molecular weight of 676.92 g/mol, XLogP of 14.07, 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-propan-2-ylphenyl) phosphite is sourced from PubChem (CID 19087275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).