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

C35H47N2O6PS2 — CID 166138044

IUPAC3-[[di(propan-2-yl)amino]-[2-[2-[tris(4-methoxyphenyl)methoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(OCCSSCCOP(OCCC#N)N(C(C)C)C(C)C)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H47N2O6PS2/c1-27(2)37(28(3)4)44(42-22-8-21-36)43-24-26-46-45-25-23-41-35(29-9-15-32(38-5)16-10-29,30-11-17-33(39-6)18-12-30)31-13-19-34(40-7)20-14-31/h9-20,27-28H,8,22-26H2,1-7H3
InChIKeyLJCHIOVWFTYJJD-UHFFFAOYSA-N
MW686.88 g/mol
LogP8.69
Rot. Bonds21

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

3-[[di(propan-2-yl)amino]-[2-[2-[tris(4-methoxyphenyl)methoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile (PubChem CID 166138044) has the molecular formula C35H47N2O6PS2 and a molecular weight of 686.88 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[2-[2-[tris(4-methoxyphenyl)methoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[di(propan-2-yl)amino]-[2-[2-[tris(4-methoxyphenyl)methoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile
PubChem CID166138044
Molecular FormulaC35H47N2O6PS2
Molecular Weight686.88 g/mol
Exact Mass686.26
IUPAC Name3-[[di(propan-2-yl)amino]-[2-[2-[tris(4-methoxyphenyl)methoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(OCCSSCCOP(OCCC#N)N(C(C)C)C(C)C)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H47N2O6PS2/c1-27(2)37(28(3)4)44(42-22-8-21-36)43-24-26-46-45-25-23-41-35(29-9-15-32(38-5)16-10-29,30-11-17-33(39-6)18-12-30)31-13-19-34(40-7)20-14-31/h9-20,27-28H,8,22-26H2,1-7H3
InChIKeyLJCHIOVWFTYJJD-UHFFFAOYSA-N
XLogP8.69
TPSA82.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.88
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[2-[2-[tris(4-methoxyphenyl)methoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[di(propan-2-yl)amino]-[2-[2-[tris(4-methoxyphenyl)methoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile (CID 166138044) is 3-[[di(propan-2-yl)amino]-[2-[2-[tris(4-methoxyphenyl)methoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[2-[2-[tris(4-methoxyphenyl)methoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[di(propan-2-yl)amino]-[2-[2-[tris(4-methoxyphenyl)methoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile is COc1ccc(C(OCCSSCCOP(OCCC#N)N(C(C)C)C(C)C)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[[di(propan-2-yl)amino]-[2-[2-[tris(4-methoxyphenyl)methoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile?
The InChIKey is LJCHIOVWFTYJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N2O6PS2/c1-27(2)37(28(3)4)44(42-22-8-21-36)43-24-26-46-45-25-23-41-35(29-9-15-32(38-5)16-10-29,30-11-17-33(39-6)18-12-30)31-13-19-34(40-7)20-14-31/h9-20,27-28H,8,22-26H2,1-7H3.
What are the key properties of 3-[[di(propan-2-yl)amino]-[2-[2-[tris(4-methoxyphenyl)methoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile?
3-[[di(propan-2-yl)amino]-[2-[2-[tris(4-methoxyphenyl)methoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile has a molecular weight of 686.88 g/mol, XLogP of 8.69, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[di(propan-2-yl)amino]-[2-[2-[tris(4-methoxyphenyl)methoxy]ethyldisulfanyl]ethoxy]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 166138044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).