hexadeca-2,4,6,8,10,12,14-heptaynenitrile;5-(4-hydroxyphenyl)-7-[4-isocyano-3-(trifluoromethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one

C36H17F3N4O2S — CID 159426474

About hexadeca-2,4,6,8,10,12,14-heptaynenitrile;5-(4-hydroxyphenyl)-7-[4-isocyano-3-(trifluoromethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one

hexadeca-2,4,6,8,10,12,14-heptaynenitrile;5-(4-hydroxyphenyl)-7-[4-isocyano-3-(trifluoromethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (PubChem CID 159426474) has the molecular formula C36H17F3N4O2S and a molecular weight of 626.62 g/mol. Its IUPAC name is hexadeca-2,4,6,8,10,12,14-heptaynenitrile;5-(4-hydroxyphenyl)-7-[4-isocyano-3-(trifluoromethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one.

Molecular Properties

• Compound Name: hexadeca-2,4,6,8,10,12,14-heptaynenitrile;5-(4-hydroxyphenyl)-7-[4-isocyano-3-(trifluoromethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
• PubChem CID: 159426474
• Molecular Formula: C36H17F3N4O2S
• Molecular Weight: 626.62 g/mol
• Exact Mass: 626.10
• IUPAC Name: hexadeca-2,4,6,8,10,12,14-heptaynenitrile;5-(4-hydroxyphenyl)-7-[4-isocyano-3-(trifluoromethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
• SMILES: CC#CC#CC#CC#CC#CC#CC#CC#N.[C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccc(O)cc3)C2=S)cc1C(F)(F)F
• InChI: InChI=1S/C20H14F3N3O2S.C16H3N/c1-24-16-8-5-13(11-15(16)20(21,22)23)25-17(28)19(9-2-10-19)26(18(25)29)12-3-6-14(27)7-4-12;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-8,11,27H,2,9-10H2;1H3
• InChIKey: LQKNWIONALRPBX-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 71.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.62
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexadeca-2,4,6,8,10,12,14-heptaynenitrile;5-(4-hydroxyphenyl)-7-[4-isocyano-3-(trifluoromethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?

The IUPAC name of hexadeca-2,4,6,8,10,12,14-heptaynenitrile;5-(4-hydroxyphenyl)-7-[4-isocyano-3-(trifluoromethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one (CID 159426474) is hexadeca-2,4,6,8,10,12,14-heptaynenitrile;5-(4-hydroxyphenyl)-7-[4-isocyano-3-(trifluoromethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one.

What is the SMILES notation for hexadeca-2,4,6,8,10,12,14-heptaynenitrile;5-(4-hydroxyphenyl)-7-[4-isocyano-3-(trifluoromethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?

The canonical SMILES for hexadeca-2,4,6,8,10,12,14-heptaynenitrile;5-(4-hydroxyphenyl)-7-[4-isocyano-3-(trifluoromethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one is CC#CC#CC#CC#CC#CC#CC#CC#N.[C-]#[N+]c1ccc(N2C(=O)C3(CCC3)N(c3ccc(O)cc3)C2=S)cc1C(F)(F)F.

What is the InChIKey of hexadeca-2,4,6,8,10,12,14-heptaynenitrile;5-(4-hydroxyphenyl)-7-[4-isocyano-3-(trifluoromethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?

The InChIKey is LQKNWIONALRPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2S.C16H3N/c1-24-16-8-5-13(11-15(16)20(21,22)23)25-17(28)19(9-2-10-19)26(18(25)29)12-3-6-14(27)7-4-12;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h3-8,11,27H,2,9-10H2;1H3.

What are the key properties of hexadeca-2,4,6,8,10,12,14-heptaynenitrile;5-(4-hydroxyphenyl)-7-[4-isocyano-3-(trifluoromethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one?

hexadeca-2,4,6,8,10,12,14-heptaynenitrile;5-(4-hydroxyphenyl)-7-[4-isocyano-3-(trifluoromethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one has a molecular weight of 626.62 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for hexadeca-2,4,6,8,10,12,14-heptaynenitrile;5-(4-hydroxyphenyl)-7-[4-isocyano-3-(trifluoromethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one is sourced from PubChem (CID 159426474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).