3-[[di(propan-2-yl)amino]-[2-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile

C33H43N2O4PS2 — CID 166138054

About 3-[[di(propan-2-yl)amino]-[2-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[2-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile (PubChem CID 166138054) has the molecular formula C33H43N2O4PS2 and a molecular weight of 626.82 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[2-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[di(propan-2-yl)amino]-[2-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile
• PubChem CID: 166138054
• Molecular Formula: C33H43N2O4PS2
• Molecular Weight: 626.82 g/mol
• Exact Mass: 626.24
• IUPAC Name: 3-[[di(propan-2-yl)amino]-[2-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OCCSSCCOP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C33H43N2O4PS2/c1-27(2)35(28(3)4)40(38-22-12-21-34)39-24-26-42-41-25-23-37-33(29-13-8-6-9-14-29,30-15-10-7-11-16-30)31-17-19-32(36-5)20-18-31/h6-11,13-20,27-28H,12,22-26H2,1-5H3
• InChIKey: FRZKACSAVXPRSA-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 63.95 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.82
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[di(propan-2-yl)amino]-[2-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[di(propan-2-yl)amino]-[2-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile (CID 166138054) is 3-[[di(propan-2-yl)amino]-[2-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile.

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

The canonical SMILES for 3-[[di(propan-2-yl)amino]-[2-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile is COc1ccc(C(OCCSSCCOP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccccc2)cc1.

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

The InChIKey is FRZKACSAVXPRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N2O4PS2/c1-27(2)35(28(3)4)40(38-22-12-21-34)39-24-26-42-41-25-23-37-33(29-13-8-6-9-14-29,30-15-10-7-11-16-30)31-17-19-32(36-5)20-18-31/h6-11,13-20,27-28H,12,22-26H2,1-5H3.

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

3-[[di(propan-2-yl)amino]-[2-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile has a molecular weight of 626.82 g/mol, XLogP of 8.68, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[di(propan-2-yl)amino]-[2-[2-[(4-methoxyphenyl)-diphenylmethoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 166138054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).