4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol

C33H53OPS — CID 89214509

About 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol

4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol (PubChem CID 89214509) has the molecular formula C33H53OPS and a molecular weight of 528.83 g/mol. Its IUPAC name is 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol
• PubChem CID: 89214509
• Molecular Formula: C33H53OPS
• Molecular Weight: 528.83 g/mol
• Exact Mass: 528.36
• IUPAC Name: 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol
• SMILES: CCCCC(C)C(C)(C)c1cc(C(C)(C)C)cc(C(C)(CCCC)Pc2ccccc2C(C)S)c1O
• InChI: InChI=1S/C33H53OPS/c1-11-13-17-23(3)32(8,9)27-21-25(31(5,6)7)22-28(30(27)34)33(10,20-14-12-2)35-29-19-16-15-18-26(29)24(4)36/h15-16,18-19,21-24,34-36H,11-14,17,20H2,1-10H3
• InChIKey: IAVNDRMTFHLXLC-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 20.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.83
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol?

The IUPAC name of 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol (CID 89214509) is 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol.

What is the SMILES notation for 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol?

The canonical SMILES for 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol is CCCCC(C)C(C)(C)c1cc(C(C)(C)C)cc(C(C)(CCCC)Pc2ccccc2C(C)S)c1O.

What is the InChIKey of 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol?

The InChIKey is IAVNDRMTFHLXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53OPS/c1-11-13-17-23(3)32(8,9)27-21-25(31(5,6)7)22-28(30(27)34)33(10,20-14-12-2)35-29-19-16-15-18-26(29)24(4)36/h15-16,18-19,21-24,34-36H,11-14,17,20H2,1-10H3.

What are the key properties of 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol?

4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol has a molecular weight of 528.83 g/mol, XLogP of 10.19, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-(2,3-dimethylheptan-2-yl)-6-[2-[2-(1-sulfanylethyl)phenyl]phosphanylhexan-2-yl]phenol is sourced from PubChem (CID 89214509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).