2-tert-butyl-6-methyl-4-[3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypropyl]phenol;tris(2,4-ditert-butylphenyl) phosphite

C84H124O7P2 — CID 157098725

About 2-tert-butyl-6-methyl-4-[3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypropyl]phenol;tris(2,4-ditert-butylphenyl) phosphite

2-tert-butyl-6-methyl-4-[3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypropyl]phenol;tris(2,4-ditert-butylphenyl) phosphite (PubChem CID 157098725) has the molecular formula C84H124O7P2 and a molecular weight of 1307.86 g/mol. Its IUPAC name is 2-tert-butyl-6-methyl-4-[3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypropyl]phenol;tris(2,4-ditert-butylphenyl) phosphite.

Molecular Properties

• Compound Name: 2-tert-butyl-6-methyl-4-[3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypropyl]phenol;tris(2,4-ditert-butylphenyl) phosphite
• PubChem CID: 157098725
• Molecular Formula: C84H124O7P2
• Molecular Weight: 1307.86 g/mol
• Exact Mass: 1306.88
• IUPAC Name: 2-tert-butyl-6-methyl-4-[3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypropyl]phenol;tris(2,4-ditert-butylphenyl) phosphite
• SMILES: CC(C)(C)c1ccc(OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.Cc1cc(CCCOp2oc3c(C(C)(C)C)cc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc(C(C)(C)C)c3o2)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C42H61O4P.C42H63O3P/c1-26-20-27(21-32(35(26)43)40(8,9)10)18-17-19-44-47-45-36-30(22-28(38(2,3)4)24-33(36)41(11,12)13)31-23-29(39(5,6)7)25-34(37(31)46-47)42(14,15)16;1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)43-46(44-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)45-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h20-25,43H,17-19H2,1-16H3;19-27H,1-18H3
• InChIKey: AFMYVGQIRDUGQV-UHFFFAOYSA-N
• XLogP: 26.09
• TPSA: 83.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1307.86
LogP ≤ 5	26.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-methyl-4-[3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypropyl]phenol;tris(2,4-ditert-butylphenyl) phosphite?

The IUPAC name of 2-tert-butyl-6-methyl-4-[3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypropyl]phenol;tris(2,4-ditert-butylphenyl) phosphite (CID 157098725) is 2-tert-butyl-6-methyl-4-[3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypropyl]phenol;tris(2,4-ditert-butylphenyl) phosphite.

What is the SMILES notation for 2-tert-butyl-6-methyl-4-[3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypropyl]phenol;tris(2,4-ditert-butylphenyl) phosphite?

The canonical SMILES for 2-tert-butyl-6-methyl-4-[3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypropyl]phenol;tris(2,4-ditert-butylphenyl) phosphite is CC(C)(C)c1ccc(OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.Cc1cc(CCCOp2oc3c(C(C)(C)C)cc(C(C)(C)C)cc3c3cc(C(C)(C)C)cc(C(C)(C)C)c3o2)cc(C(C)(C)C)c1O.

What is the InChIKey of 2-tert-butyl-6-methyl-4-[3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypropyl]phenol;tris(2,4-ditert-butylphenyl) phosphite?

The InChIKey is AFMYVGQIRDUGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H61O4P.C42H63O3P/c1-26-20-27(21-32(35(26)43)40(8,9)10)18-17-19-44-47-45-36-30(22-28(38(2,3)4)24-33(36)41(11,12)13)31-23-29(39(5,6)7)25-34(37(31)46-47)42(14,15)16;1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)43-46(44-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)45-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h20-25,43H,17-19H2,1-16H3;19-27H,1-18H3.

What are the key properties of 2-tert-butyl-6-methyl-4-[3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypropyl]phenol;tris(2,4-ditert-butylphenyl) phosphite?

2-tert-butyl-6-methyl-4-[3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypropyl]phenol;tris(2,4-ditert-butylphenyl) phosphite has a molecular weight of 1307.86 g/mol, XLogP of 26.09, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-methyl-4-[3-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxypropyl]phenol;tris(2,4-ditert-butylphenyl) phosphite is sourced from PubChem (CID 157098725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).