3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile;3-ethoxy-1,1,1-triphenyltridecane-2,2-diol

C42H63N2O4P — CID 67840226

IUPAC3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile;3-ethoxy-1,1,1-triphenyltridecane-2,2-diol
SMILESCC(C)N(POCCC#N)C(C)C.CCCCCCCCCCC(OCC)C(O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H44O3.C9H19N2OP/c1-3-5-6-7-8-9-10-20-27-31(36-4-2)33(34,35)32(28-21-14-11-15-22-28,29-23-16-12-17-24-29)30-25-18-13-19-26-30;1-8(2)11(9(3)4)13-12-7-5-6-10/h11-19,21-26,31,34-35H,3-10,20,27H2,1-2H3;8-9,13H,5,7H2,1-4H3
InChIKeyBALBDRJDXWGPKT-UHFFFAOYSA-N
MW690.95 g/mol
LogP10.18
Rot. Bonds22

About 3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile;3-ethoxy-1,1,1-triphenyltridecane-2,2-diol

3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile;3-ethoxy-1,1,1-triphenyltridecane-2,2-diol (PubChem CID 67840226) has the molecular formula C42H63N2O4P and a molecular weight of 690.95 g/mol. Its IUPAC name is 3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile;3-ethoxy-1,1,1-triphenyltridecane-2,2-diol.

Molecular Properties

Compound Name3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile;3-ethoxy-1,1,1-triphenyltridecane-2,2-diol
PubChem CID67840226
Molecular FormulaC42H63N2O4P
Molecular Weight690.95 g/mol
Exact Mass690.45
IUPAC Name3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile;3-ethoxy-1,1,1-triphenyltridecane-2,2-diol
SMILESCC(C)N(POCCC#N)C(C)C.CCCCCCCCCCC(OCC)C(O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H44O3.C9H19N2OP/c1-3-5-6-7-8-9-10-20-27-31(36-4-2)33(34,35)32(28-21-14-11-15-22-28,29-23-16-12-17-24-29)30-25-18-13-19-26-30;1-8(2)11(9(3)4)13-12-7-5-6-10/h11-19,21-26,31,34-35H,3-10,20,27H2,1-2H3;8-9,13H,5,7H2,1-4H3
InChIKeyBALBDRJDXWGPKT-UHFFFAOYSA-N
XLogP10.18
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.95
LogP ≤ 510.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-1,1,1-triphenyltridecane-2,2-diol
CID 67840227
1-octadecoxy-1-phenylethanol
CID 175437177
(1-methoxy-2-methyl-1-phenyldecyl)benzene
CID 158531120
1-phenyl-2-propan-2-yldecane-1,1-diol
CID 151363908
heptanenitrile;toluene
CID 174898319
4-(2-phenylethylsulfanyl)undecanenitrile
CID 122214311
2-amino-3-octan-2-yloxy-2-phenylpropan-1-ol
CID 64809795
1-ethoxydecylbenzene
CID 71423896
6,6-didecoxyhexanenitrile
CID 164552451
1-phenylundec-2-yne-1,1-diol
CID 166475568
5-methyl-3-pentoxy-2-phenylhexan-2-ol
CID 174353818
1,1'-biphenyl;pentanenitrile
CID 161141924

Frequently Asked Questions

What is the IUPAC name of 3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile;3-ethoxy-1,1,1-triphenyltridecane-2,2-diol?
The IUPAC name of 3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile;3-ethoxy-1,1,1-triphenyltridecane-2,2-diol (CID 67840226) is 3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile;3-ethoxy-1,1,1-triphenyltridecane-2,2-diol.
What is the SMILES notation for 3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile;3-ethoxy-1,1,1-triphenyltridecane-2,2-diol?
The canonical SMILES for 3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile;3-ethoxy-1,1,1-triphenyltridecane-2,2-diol is CC(C)N(POCCC#N)C(C)C.CCCCCCCCCCC(OCC)C(O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile;3-ethoxy-1,1,1-triphenyltridecane-2,2-diol?
The InChIKey is BALBDRJDXWGPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O3.C9H19N2OP/c1-3-5-6-7-8-9-10-20-27-31(36-4-2)33(34,35)32(28-21-14-11-15-22-28,29-23-16-12-17-24-29)30-25-18-13-19-26-30;1-8(2)11(9(3)4)13-12-7-5-6-10/h11-19,21-26,31,34-35H,3-10,20,27H2,1-2H3;8-9,13H,5,7H2,1-4H3.
What are the key properties of 3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile;3-ethoxy-1,1,1-triphenyltridecane-2,2-diol?
3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile;3-ethoxy-1,1,1-triphenyltridecane-2,2-diol has a molecular weight of 690.95 g/mol, XLogP of 10.18, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile;3-ethoxy-1,1,1-triphenyltridecane-2,2-diol is sourced from PubChem (CID 67840226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).