3-[6-[[bis(4-methoxyphenyl)-(4-methylsulfinylphenyl)methyl]amino]hexoxy]-3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile

C37H52N3O5PS — CID 69049565

IUPAC3-[6-[[bis(4-methoxyphenyl)-(4-methylsulfinylphenyl)methyl]amino]hexoxy]-3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile
SMILESCOc1ccc(C(NCCCCCCOC(CC#N)OPN(C(C)C)C(C)C)(c2ccc(OC)cc2)c2ccc(S(C)=O)cc2)cc1
InChIInChI=1S/C37H52N3O5PS/c1-28(2)40(29(3)4)46-45-36(24-25-38)44-27-11-9-8-10-26-39-37(30-12-18-33(42-5)19-13-30,31-14-20-34(43-6)21-15-31)32-16-22-35(23-17-32)47(7)41/h12-23,28-29,36,39,46H,8-11,24,26-27H2,1-7H3
InChIKeyNARHTOHWQJBYTR-UHFFFAOYSA-N
MW681.88 g/mol
LogP7.78
Rot. Bonds21

About 3-[6-[[bis(4-methoxyphenyl)-(4-methylsulfinylphenyl)methyl]amino]hexoxy]-3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile

3-[6-[[bis(4-methoxyphenyl)-(4-methylsulfinylphenyl)methyl]amino]hexoxy]-3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile (PubChem CID 69049565) has the molecular formula C37H52N3O5PS and a molecular weight of 681.88 g/mol. Its IUPAC name is 3-[6-[[bis(4-methoxyphenyl)-(4-methylsulfinylphenyl)methyl]amino]hexoxy]-3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile.

Molecular Properties

Compound Name3-[6-[[bis(4-methoxyphenyl)-(4-methylsulfinylphenyl)methyl]amino]hexoxy]-3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile
PubChem CID69049565
Molecular FormulaC37H52N3O5PS
Molecular Weight681.88 g/mol
Exact Mass681.34
IUPAC Name3-[6-[[bis(4-methoxyphenyl)-(4-methylsulfinylphenyl)methyl]amino]hexoxy]-3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile
SMILESCOc1ccc(C(NCCCCCCOC(CC#N)OPN(C(C)C)C(C)C)(c2ccc(OC)cc2)c2ccc(S(C)=O)cc2)cc1
InChIInChI=1S/C37H52N3O5PS/c1-28(2)40(29(3)4)46-45-36(24-25-38)44-27-11-9-8-10-26-39-37(30-12-18-33(42-5)19-13-30,31-14-20-34(43-6)21-15-31)32-16-22-35(23-17-32)47(7)41/h12-23,28-29,36,39,46H,8-11,24,26-27H2,1-7H3
InChIKeyNARHTOHWQJBYTR-UHFFFAOYSA-N
XLogP7.78
TPSA93.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.88
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[bis(4-methoxyphenyl)-(4-methylsulfinylphenyl)methyl]amino]hexoxy]-3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile?
The IUPAC name of 3-[6-[[bis(4-methoxyphenyl)-(4-methylsulfinylphenyl)methyl]amino]hexoxy]-3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile (CID 69049565) is 3-[6-[[bis(4-methoxyphenyl)-(4-methylsulfinylphenyl)methyl]amino]hexoxy]-3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile.
What is the SMILES notation for 3-[6-[[bis(4-methoxyphenyl)-(4-methylsulfinylphenyl)methyl]amino]hexoxy]-3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile?
The canonical SMILES for 3-[6-[[bis(4-methoxyphenyl)-(4-methylsulfinylphenyl)methyl]amino]hexoxy]-3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile is COc1ccc(C(NCCCCCCOC(CC#N)OPN(C(C)C)C(C)C)(c2ccc(OC)cc2)c2ccc(S(C)=O)cc2)cc1.
What is the InChIKey of 3-[6-[[bis(4-methoxyphenyl)-(4-methylsulfinylphenyl)methyl]amino]hexoxy]-3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile?
The InChIKey is NARHTOHWQJBYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N3O5PS/c1-28(2)40(29(3)4)46-45-36(24-25-38)44-27-11-9-8-10-26-39-37(30-12-18-33(42-5)19-13-30,31-14-20-34(43-6)21-15-31)32-16-22-35(23-17-32)47(7)41/h12-23,28-29,36,39,46H,8-11,24,26-27H2,1-7H3.
What are the key properties of 3-[6-[[bis(4-methoxyphenyl)-(4-methylsulfinylphenyl)methyl]amino]hexoxy]-3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile?
3-[6-[[bis(4-methoxyphenyl)-(4-methylsulfinylphenyl)methyl]amino]hexoxy]-3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile has a molecular weight of 681.88 g/mol, XLogP of 7.78, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[bis(4-methoxyphenyl)-(4-methylsulfinylphenyl)methyl]amino]hexoxy]-3-[di(propan-2-yl)amino]phosphanyloxypropanenitrile is sourced from PubChem (CID 69049565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).