tris[1,1-bis(2,4-ditert-butylphenyl)-6-methyl-2-methylideneheptoxy] phosphite

C111H171O6P — CID 141350425

IUPACtris[1,1-bis(2,4-ditert-butylphenyl)-6-methyl-2-methylideneheptoxy] phosphite
SMILESC=C(CCCC(C)C)C(OOP(OOC(C(=C)CCCC(C)C)(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C)OOC(C(=C)CCCC(C)C)(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C)(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C111H171O6P/c1-73(2)49-46-52-76(7)109(85-61-55-79(97(10,11)12)67-91(85)103(28,29)30,86-62-56-80(98(13,14)15)68-92(86)104(31,32)33)112-115-118(116-113-110(77(8)53-47-50-74(3)4,87-63-57-81(99(16,17)18)69-93(87)105(34,35)36)88-64-58-82(100(19,20)21)70-94(88)106(37,38)39)117-114-111(78(9)54-48-51-75(5)6,89-65-59-83(101(22,23)24)71-95(89)107(40,41)42)90-66-60-84(102(25,26)27)72-96(90)108(43,44)45/h55-75H,7-9,46-54H2,1-6,10-45H3
InChIKeyNOWVGDZQKZLMBH-UHFFFAOYSA-N
MW1632.56 g/mol
LogP33.61
Rot. Bonds30

About tris[1,1-bis(2,4-ditert-butylphenyl)-6-methyl-2-methylideneheptoxy] phosphite

tris[1,1-bis(2,4-ditert-butylphenyl)-6-methyl-2-methylideneheptoxy] phosphite (PubChem CID 141350425) has the molecular formula C111H171O6P and a molecular weight of 1632.56 g/mol. Its IUPAC name is tris[1,1-bis(2,4-ditert-butylphenyl)-6-methyl-2-methylideneheptoxy] phosphite.

Molecular Properties

Compound Nametris[1,1-bis(2,4-ditert-butylphenyl)-6-methyl-2-methylideneheptoxy] phosphite
PubChem CID141350425
Molecular FormulaC111H171O6P
Molecular Weight1632.56 g/mol
Exact Mass1631.28
IUPAC Nametris[1,1-bis(2,4-ditert-butylphenyl)-6-methyl-2-methylideneheptoxy] phosphite
SMILESC=C(CCCC(C)C)C(OOP(OOC(C(=C)CCCC(C)C)(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C)OOC(C(=C)CCCC(C)C)(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C)(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C111H171O6P/c1-73(2)49-46-52-76(7)109(85-61-55-79(97(10,11)12)67-91(85)103(28,29)30,86-62-56-80(98(13,14)15)68-92(86)104(31,32)33)112-115-118(116-113-110(77(8)53-47-50-74(3)4,87-63-57-81(99(16,17)18)69-93(87)105(34,35)36)88-64-58-82(100(19,20)21)70-94(88)106(37,38)39)117-114-111(78(9)54-48-51-75(5)6,89-65-59-83(101(22,23)24)71-95(89)107(40,41)42)90-66-60-84(102(25,26)27)72-96(90)108(43,44)45/h55-75H,7-9,46-54H2,1-6,10-45H3
InChIKeyNOWVGDZQKZLMBH-UHFFFAOYSA-N
XLogP33.61
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001632.56
LogP ≤ 533.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris[1,1-bis(2,4-ditert-butylphenyl)-6-methyl-2-methylideneheptoxy] phosphite?
The IUPAC name of tris[1,1-bis(2,4-ditert-butylphenyl)-6-methyl-2-methylideneheptoxy] phosphite (CID 141350425) is tris[1,1-bis(2,4-ditert-butylphenyl)-6-methyl-2-methylideneheptoxy] phosphite.
What is the SMILES notation for tris[1,1-bis(2,4-ditert-butylphenyl)-6-methyl-2-methylideneheptoxy] phosphite?
The canonical SMILES for tris[1,1-bis(2,4-ditert-butylphenyl)-6-methyl-2-methylideneheptoxy] phosphite is C=C(CCCC(C)C)C(OOP(OOC(C(=C)CCCC(C)C)(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C)OOC(C(=C)CCCC(C)C)(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C)(c1ccc(C(C)(C)C)cc1C(C)(C)C)c1ccc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of tris[1,1-bis(2,4-ditert-butylphenyl)-6-methyl-2-methylideneheptoxy] phosphite?
The InChIKey is NOWVGDZQKZLMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H171O6P/c1-73(2)49-46-52-76(7)109(85-61-55-79(97(10,11)12)67-91(85)103(28,29)30,86-62-56-80(98(13,14)15)68-92(86)104(31,32)33)112-115-118(116-113-110(77(8)53-47-50-74(3)4,87-63-57-81(99(16,17)18)69-93(87)105(34,35)36)88-64-58-82(100(19,20)21)70-94(88)106(37,38)39)117-114-111(78(9)54-48-51-75(5)6,89-65-59-83(101(22,23)24)71-95(89)107(40,41)42)90-66-60-84(102(25,26)27)72-96(90)108(43,44)45/h55-75H,7-9,46-54H2,1-6,10-45H3.
What are the key properties of tris[1,1-bis(2,4-ditert-butylphenyl)-6-methyl-2-methylideneheptoxy] phosphite?
tris[1,1-bis(2,4-ditert-butylphenyl)-6-methyl-2-methylideneheptoxy] phosphite has a molecular weight of 1632.56 g/mol, XLogP of 33.61, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris[1,1-bis(2,4-ditert-butylphenyl)-6-methyl-2-methylideneheptoxy] phosphite is sourced from PubChem (CID 141350425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).