3-[[10-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]decoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C52H85N2O7PSi2 — CID 170904788

About 3-[[10-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]decoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[10-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]decoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 170904788) has the molecular formula C52H85N2O7PSi2 and a molecular weight of 937.40 g/mol. Its IUPAC name is 3-[[10-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]decoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[10-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]decoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 170904788
• Molecular Formula: C52H85N2O7PSi2
• Molecular Weight: 937.40 g/mol
• Exact Mass: 936.56
• IUPAC Name: 3-[[10-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]decoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: COc1ccc(C(OCCCCCC(O[Si](C)(C)C(C)(C)C)C(CCCOP(OCCC#N)N(C(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C52H85N2O7PSi2/c1-41(2)54(42(3)4)62(59-40-24-37-53)58-39-23-28-49(61-64(15,16)51(8,9)10)48(60-63(13,14)50(5,6)7)27-21-18-22-38-57-52(43-25-19-17-20-26-43,44-29-33-46(55-11)34-30-44)45-31-35-47(56-12)36-32-45/h17,19-20,25-26,29-36,41-42,48-49H,18,21-24,27-28,38-40H2,1-16H3
• InChIKey: KLPRFLFQZLZHAH-UHFFFAOYSA-N
• XLogP: 14.43
• TPSA: 91.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.40
LogP ≤ 5	14.43
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': 'heavy_metal', '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-[[10-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]decoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[10-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]decoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 170904788) is 3-[[10-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]decoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[10-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]decoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[10-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]decoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OCCCCCC(O[Si](C)(C)C(C)(C)C)C(CCCOP(OCCC#N)N(C(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[[10-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]decoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is KLPRFLFQZLZHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H85N2O7PSi2/c1-41(2)54(42(3)4)62(59-40-24-37-53)58-39-23-28-49(61-64(15,16)51(8,9)10)48(60-63(13,14)50(5,6)7)27-21-18-22-38-57-52(43-25-19-17-20-26-43,44-29-33-46(55-11)34-30-44)45-31-35-47(56-12)36-32-45/h17,19-20,25-26,29-36,41-42,48-49H,18,21-24,27-28,38-40H2,1-16H3.

What are the key properties of 3-[[10-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]decoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[10-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]decoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 937.40 g/mol, XLogP of 14.43, 28 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[10-[bis(4-methoxyphenyl)-phenylmethoxy]-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]decoxy]-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 170904788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).