[13-cyanoimino-6,16-bis(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide

C22H6F6N4O2S — CID 134386233

About [13-cyanoimino-6,16-bis(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide

[13-cyanoimino-6,16-bis(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide (PubChem CID 134386233) has the molecular formula C22H6F6N4O2S and a molecular weight of 504.37 g/mol. Its IUPAC name is [13-cyanoimino-6,16-bis(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide.

Molecular Properties

• Compound Name: [13-cyanoimino-6,16-bis(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide
• PubChem CID: 134386233
• Molecular Formula: C22H6F6N4O2S
• Molecular Weight: 504.37 g/mol
• Exact Mass: 504.01
• IUPAC Name: [13-cyanoimino-6,16-bis(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide
• SMILES: N#C/N=c1\c2cc(OC(F)(F)F)ccc2c2c1sc1/c(=N/C#N)c3cc(OC(F)(F)F)ccc3c12
• InChI: InChI=1S/C22H6F6N4O2S/c23-21(24,25)33-9-1-3-11-13(5-9)17(31-7-29)19-15(11)16-12-4-2-10(34-22(26,27)28)6-14(12)18(32-8-30)20(16)35-19/h1-6H/b31-17+,32-18+
• InChIKey: ZYGXKEWOYZGCNL-LTTYKRRRSA-N
• XLogP: 5.80
• TPSA: 90.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.37
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [13-cyanoimino-6,16-bis(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide?

The IUPAC name of [13-cyanoimino-6,16-bis(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide (CID 134386233) is [13-cyanoimino-6,16-bis(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide.

What is the SMILES notation for [13-cyanoimino-6,16-bis(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide?

The canonical SMILES for [13-cyanoimino-6,16-bis(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide is N#C/N=c1\c2cc(OC(F)(F)F)ccc2c2c1sc1/c(=N/C#N)c3cc(OC(F)(F)F)ccc3c12.

What is the InChIKey of [13-cyanoimino-6,16-bis(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide?

The InChIKey is ZYGXKEWOYZGCNL-LTTYKRRRSA-N. The full InChI is InChI=1S/C22H6F6N4O2S/c23-21(24,25)33-9-1-3-11-13(5-9)17(31-7-29)19-15(11)16-12-4-2-10(34-22(26,27)28)6-14(12)18(32-8-30)20(16)35-19/h1-6H/b31-17+,32-18+.

What are the key properties of [13-cyanoimino-6,16-bis(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide?

[13-cyanoimino-6,16-bis(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide has a molecular weight of 504.37 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [13-cyanoimino-6,16-bis(trifluoromethoxy)-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaen-9-ylidene]cyanamide is sourced from PubChem (CID 134386233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).