2-[(13E)-13-(1-cyanoethylidene)-6,16-bis(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[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]propanedinitrile

C24H7F6N5O2S — CID 146396182

About 2-[(13E)-13-(1-cyanoethylidene)-6,16-bis(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[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]propanedinitrile

2-[(13E)-13-(1-cyanoethylidene)-6,16-bis(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[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]propanedinitrile (PubChem CID 146396182) has the molecular formula C24H7F6N5O2S and a molecular weight of 543.41 g/mol. Its IUPAC name is 2-[(13E)-13-(1-cyanoethylidene)-6,16-bis(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[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]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(13E)-13-(1-cyanoethylidene)-6,16-bis(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[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]propanedinitrile
• PubChem CID: 146396182
• Molecular Formula: C24H7F6N5O2S
• Molecular Weight: 543.41 g/mol
• Exact Mass: 543.02
• IUPAC Name: 2-[(13E)-13-(1-cyanoethylidene)-6,16-bis(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[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]propanedinitrile
• SMILES: C/C(C#N)=C1/c2cc(OC(F)(F)F)cnc2-c2c1sc1c2-c2ncc(OC(F)(F)F)cc2C1=C(C#N)C#N
• InChI: InChI=1S/C24H7F6N5O2S/c1-9(4-31)15-13-2-11(36-23(25,26)27)7-34-19(13)17-18-20-14(3-12(8-35-20)37-24(28,29)30)16(10(5-32)6-33)22(18)38-21(15)17/h2-3,7-8H,1H3/b15-9+
• InChIKey: XGKXYBBCJCDGHX-OQLLNIDSSA-N
• XLogP: 6.49
• TPSA: 115.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.41
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(13E)-13-(1-cyanoethylidene)-6,16-bis(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[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]propanedinitrile?

The IUPAC name of 2-[(13E)-13-(1-cyanoethylidene)-6,16-bis(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[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]propanedinitrile (CID 146396182) is 2-[(13E)-13-(1-cyanoethylidene)-6,16-bis(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[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]propanedinitrile.

What is the SMILES notation for 2-[(13E)-13-(1-cyanoethylidene)-6,16-bis(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[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]propanedinitrile?

The canonical SMILES for 2-[(13E)-13-(1-cyanoethylidene)-6,16-bis(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[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]propanedinitrile is C/C(C#N)=C1/c2cc(OC(F)(F)F)cnc2-c2c1sc1c2-c2ncc(OC(F)(F)F)cc2C1=C(C#N)C#N.

What is the InChIKey of 2-[(13E)-13-(1-cyanoethylidene)-6,16-bis(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[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]propanedinitrile?

The InChIKey is XGKXYBBCJCDGHX-OQLLNIDSSA-N. The full InChI is InChI=1S/C24H7F6N5O2S/c1-9(4-31)15-13-2-11(36-23(25,26)27)7-34-19(13)17-18-20-14(3-12(8-35-20)37-24(28,29)30)16(10(5-32)6-33)22(18)38-21(15)17/h2-3,7-8H,1H3/b15-9+.

What are the key properties of 2-[(13E)-13-(1-cyanoethylidene)-6,16-bis(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[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]propanedinitrile?

2-[(13E)-13-(1-cyanoethylidene)-6,16-bis(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[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]propanedinitrile has a molecular weight of 543.41 g/mol, XLogP of 6.49, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(13E)-13-(1-cyanoethylidene)-6,16-bis(trifluoromethoxy)-11-thia-4,18-diazapentacyclo[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]propanedinitrile is sourced from PubChem (CID 146396182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).