3-[2-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyldisulfanyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C34H45N2O4PS3 — CID 166138055

About 3-[2-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyldisulfanyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[2-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyldisulfanyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 166138055) has the molecular formula C34H45N2O4PS3 and a molecular weight of 672.92 g/mol. Its IUPAC name is 3-[2-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyldisulfanyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[2-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyldisulfanyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 166138055
• Molecular Formula: C34H45N2O4PS3
• Molecular Weight: 672.92 g/mol
• Exact Mass: 672.23
• IUPAC Name: 3-[2-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyldisulfanyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(SCCSSCCOP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C34H45N2O4PS3/c1-27(2)36(28(3)4)41(39-22-10-21-35)40-23-24-43-44-26-25-42-34(29-11-8-7-9-12-29,30-13-17-32(37-5)18-14-30)31-15-19-33(38-6)20-16-31/h7-9,11-20,27-28H,10,22-26H2,1-6H3
• InChIKey: BKETVLRYLSPZLE-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 63.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.92
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyldisulfanyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[2-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyldisulfanyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 166138055) is 3-[2-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyldisulfanyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[2-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyldisulfanyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[2-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyldisulfanyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(SCCSSCCOP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[2-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyldisulfanyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is BKETVLRYLSPZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N2O4PS3/c1-27(2)36(28(3)4)41(39-22-10-21-35)40-23-24-43-44-26-25-42-34(29-11-8-7-9-12-29,30-13-17-32(37-5)18-14-30)31-15-19-33(38-6)20-16-31/h7-9,11-20,27-28H,10,22-26H2,1-6H3.

What are the key properties of 3-[2-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyldisulfanyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[2-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyldisulfanyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 672.92 g/mol, XLogP of 9.40, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethyldisulfanyl]ethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 166138055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).