bis(2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol);dihydroxyphosphanyl dihydrogen phosphite;hexane-1,6-diol

C58H94O11P2 — CID 157052556

About bis(2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol);dihydroxyphosphanyl dihydrogen phosphite;hexane-1,6-diol

bis(2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol);dihydroxyphosphanyl dihydrogen phosphite;hexane-1,6-diol (PubChem CID 157052556) has the molecular formula C58H94O11P2 and a molecular weight of 1029.33 g/mol. Its IUPAC name is bis(2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol);dihydroxyphosphanyl dihydrogen phosphite;hexane-1,6-diol.

Molecular Properties

• Compound Name: bis(2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol);dihydroxyphosphanyl dihydrogen phosphite;hexane-1,6-diol
• PubChem CID: 157052556
• Molecular Formula: C58H94O11P2
• Molecular Weight: 1029.33 g/mol
• Exact Mass: 1028.63
• IUPAC Name: bis(2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol);dihydroxyphosphanyl dihydrogen phosphite;hexane-1,6-diol
• SMILES: CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C.CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C.OCCCCCCO.OP(O)OP(O)O
• InChI: InChI=1S/2C26H38O2.C6H14O2.H4O5P2/c2*1-10-11-18(19-14-21(25(4,5)6)23(27)12-16(19)2)20-15-22(26(7,8)9)24(28)13-17(20)3;7-5-3-1-2-4-6-8;1-6(2)5-7(3)4/h2*12-15,18,27-28H,10-11H2,1-9H3;7-8H,1-6H2;1-4H
• InChIKey: AAJLYDMRWVXCJV-UHFFFAOYSA-N
• XLogP: 14.44
• TPSA: 211.53 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1029.33
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

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 bis(2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol);dihydroxyphosphanyl dihydrogen phosphite;hexane-1,6-diol?

The IUPAC name of bis(2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol);dihydroxyphosphanyl dihydrogen phosphite;hexane-1,6-diol (CID 157052556) is bis(2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol);dihydroxyphosphanyl dihydrogen phosphite;hexane-1,6-diol.

What is the SMILES notation for bis(2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol);dihydroxyphosphanyl dihydrogen phosphite;hexane-1,6-diol?

The canonical SMILES for bis(2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol);dihydroxyphosphanyl dihydrogen phosphite;hexane-1,6-diol is CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C.CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C.OCCCCCCO.OP(O)OP(O)O.

What is the InChIKey of bis(2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol);dihydroxyphosphanyl dihydrogen phosphite;hexane-1,6-diol?

The InChIKey is AAJLYDMRWVXCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H38O2.C6H14O2.H4O5P2/c2*1-10-11-18(19-14-21(25(4,5)6)23(27)12-16(19)2)20-15-22(26(7,8)9)24(28)13-17(20)3;7-5-3-1-2-4-6-8;1-6(2)5-7(3)4/h2*12-15,18,27-28H,10-11H2,1-9H3;7-8H,1-6H2;1-4H.

What are the key properties of bis(2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol);dihydroxyphosphanyl dihydrogen phosphite;hexane-1,6-diol?

bis(2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol);dihydroxyphosphanyl dihydrogen phosphite;hexane-1,6-diol has a molecular weight of 1029.33 g/mol, XLogP of 14.44, 15 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol);dihydroxyphosphanyl dihydrogen phosphite;hexane-1,6-diol is sourced from PubChem (CID 157052556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).