2-tert-butyl-4-[5-tert-butyl-4-[5-[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl]-3,9-dihydroxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-5-yl]-2-methylphenyl]sulfanyl-5-methylphenol

C49H66O8P2S2 — CID 101318234

About 2-tert-butyl-4-[5-tert-butyl-4-[5-[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl]-3,9-dihydroxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-5-yl]-2-methylphenyl]sulfanyl-5-methylphenol

2-tert-butyl-4-[5-tert-butyl-4-[5-[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl]-3,9-dihydroxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-5-yl]-2-methylphenyl]sulfanyl-5-methylphenol (PubChem CID 101318234) has the molecular formula C49H66O8P2S2 and a molecular weight of 909.14 g/mol. Its IUPAC name is 2-tert-butyl-4-[5-tert-butyl-4-[5-[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl]-3,9-dihydroxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-5-yl]-2-methylphenyl]sulfanyl-5-methylphenol.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[5-tert-butyl-4-[5-[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl]-3,9-dihydroxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-5-yl]-2-methylphenyl]sulfanyl-5-methylphenol
• PubChem CID: 101318234
• Molecular Formula: C49H66O8P2S2
• Molecular Weight: 909.14 g/mol
• Exact Mass: 908.37
• IUPAC Name: 2-tert-butyl-4-[5-tert-butyl-4-[5-[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl]-3,9-dihydroxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-5-yl]-2-methylphenyl]sulfanyl-5-methylphenol
• SMILES: Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(C2(c3cc(C)c(Sc4cc(C(C)(C)C)c(O)cc4C)cc3C(C)(C)C)OP(O)OCC23COP(O)OC3)cc1C
• InChI: InChI=1S/C49H66O8P2S2/c1-28-17-34(32(44(5,6)7)21-40(28)60-42-23-36(46(11,12)13)38(50)19-30(42)3)49(48(27-56-59(53)57-49)25-54-58(52)55-26-48)35-18-29(2)41(22-33(35)45(8,9)10)61-43-24-37(47(14,15)16)39(51)20-31(43)4/h17-24,50-53H,25-27H2,1-16H3
• InChIKey: IBEFEQRGYMHGLR-UHFFFAOYSA-N
• XLogP: 13.59
• TPSA: 117.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.14
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[5-tert-butyl-4-[5-[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl]-3,9-dihydroxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-5-yl]-2-methylphenyl]sulfanyl-5-methylphenol?

The IUPAC name of 2-tert-butyl-4-[5-tert-butyl-4-[5-[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl]-3,9-dihydroxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-5-yl]-2-methylphenyl]sulfanyl-5-methylphenol (CID 101318234) is 2-tert-butyl-4-[5-tert-butyl-4-[5-[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl]-3,9-dihydroxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-5-yl]-2-methylphenyl]sulfanyl-5-methylphenol.

What is the SMILES notation for 2-tert-butyl-4-[5-tert-butyl-4-[5-[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl]-3,9-dihydroxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-5-yl]-2-methylphenyl]sulfanyl-5-methylphenol?

The canonical SMILES for 2-tert-butyl-4-[5-tert-butyl-4-[5-[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl]-3,9-dihydroxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-5-yl]-2-methylphenyl]sulfanyl-5-methylphenol is Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(C2(c3cc(C)c(Sc4cc(C(C)(C)C)c(O)cc4C)cc3C(C)(C)C)OP(O)OCC23COP(O)OC3)cc1C.

What is the InChIKey of 2-tert-butyl-4-[5-tert-butyl-4-[5-[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl]-3,9-dihydroxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-5-yl]-2-methylphenyl]sulfanyl-5-methylphenol?

The InChIKey is IBEFEQRGYMHGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H66O8P2S2/c1-28-17-34(32(44(5,6)7)21-40(28)60-42-23-36(46(11,12)13)38(50)19-30(42)3)49(48(27-56-59(53)57-49)25-54-58(52)55-26-48)35-18-29(2)41(22-33(35)45(8,9)10)61-43-24-37(47(14,15)16)39(51)20-31(43)4/h17-24,50-53H,25-27H2,1-16H3.

What are the key properties of 2-tert-butyl-4-[5-tert-butyl-4-[5-[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl]-3,9-dihydroxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-5-yl]-2-methylphenyl]sulfanyl-5-methylphenol?

2-tert-butyl-4-[5-tert-butyl-4-[5-[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl]-3,9-dihydroxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-5-yl]-2-methylphenyl]sulfanyl-5-methylphenol has a molecular weight of 909.14 g/mol, XLogP of 13.59, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[5-tert-butyl-4-[5-[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl]-3,9-dihydroxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecan-5-yl]-2-methylphenyl]sulfanyl-5-methylphenol is sourced from PubChem (CID 101318234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).