(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-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]-2-isocyanoacetonitrile;2-isocyanoacetonitrile;6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione

C73H36F6N6O2S2 — CID 159535701

About (2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-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]-2-isocyanoacetonitrile;2-isocyanoacetonitrile;6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione

(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-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]-2-isocyanoacetonitrile;2-isocyanoacetonitrile;6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione (PubChem CID 159535701) has the molecular formula C73H36F6N6O2S2 and a molecular weight of 1207.25 g/mol. Its IUPAC name is (2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-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]-2-isocyanoacetonitrile;2-isocyanoacetonitrile;6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione.

Molecular Properties

• Compound Name: (2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-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]-2-isocyanoacetonitrile;2-isocyanoacetonitrile;6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione
• PubChem CID: 159535701
• Molecular Formula: C73H36F6N6O2S2
• Molecular Weight: 1207.25 g/mol
• Exact Mass: 1206.22
• IUPAC Name: (2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-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]-2-isocyanoacetonitrile;2-isocyanoacetonitrile;6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione
• SMILES: Cc1ccc(-c2ccc3c(c2)c(=O)c2sc4c(=O)c5cc(-c6ccc(C(F)(F)F)cc6)ccc5c4c23)cc1.[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2c1sc1c2-c2ccc(-c3ccc(C)cc3)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]CC#N
• InChI: InChI=1S/C38H17F3N4S.C32H17F3O2S.C3H2N2/c1-20-4-6-21(7-5-20)23-10-14-26-28(16-23)32(30(18-42)44-2)36-34(26)35-27-15-11-24(22-8-12-25(13-9-22)38(39,40)41)17-29(27)33(37(35)46-36)31(19-43)45-3;1-16-2-4-17(5-3-16)19-8-12-22-24(14-19)28(36)30-26(22)27-23-13-9-20(15-25(23)29(37)31(27)38-30)18-6-10-21(11-7-18)32(33,34)35;1-5-3-2-4/h4-17H,1H3;2-15H,1H3;3H2/b32-30+,33-31-
• InChIKey: MDOAWLMFMBAXPC-HWJNFPDPSA-N
• XLogP: 19.82
• TPSA: 118.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1207.25
LogP ≤ 5	19.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-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]-2-isocyanoacetonitrile;2-isocyanoacetonitrile;6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione?

The IUPAC name of (2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-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]-2-isocyanoacetonitrile;2-isocyanoacetonitrile;6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione (CID 159535701) is (2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-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]-2-isocyanoacetonitrile;2-isocyanoacetonitrile;6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione.

What is the SMILES notation for (2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-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]-2-isocyanoacetonitrile;2-isocyanoacetonitrile;6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione?

The canonical SMILES for (2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-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]-2-isocyanoacetonitrile;2-isocyanoacetonitrile;6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione is Cc1ccc(-c2ccc3c(c2)c(=O)c2sc4c(=O)c5cc(-c6ccc(C(F)(F)F)cc6)ccc5c4c23)cc1.[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)cc3)ccc2-c2c1sc1c2-c2ccc(-c3ccc(C)cc3)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]CC#N.

What is the InChIKey of (2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-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]-2-isocyanoacetonitrile;2-isocyanoacetonitrile;6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione?

The InChIKey is MDOAWLMFMBAXPC-HWJNFPDPSA-N. The full InChI is InChI=1S/C38H17F3N4S.C32H17F3O2S.C3H2N2/c1-20-4-6-21(7-5-20)23-10-14-26-28(16-23)32(30(18-42)44-2)36-34(26)35-27-15-11-24(22-8-12-25(13-9-22)38(39,40)41)17-29(27)33(37(35)46-36)31(19-43)45-3;1-16-2-4-17(5-3-16)19-8-12-22-24(14-19)28(36)30-26(22)27-23-13-9-20(15-25(23)29(37)31(27)38-30)18-6-10-21(11-7-18)32(33,34)35;1-5-3-2-4/h4-17H,1H3;2-15H,1H3;3H2/b32-30+,33-31-;;.

What are the key properties of (2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-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]-2-isocyanoacetonitrile;2-isocyanoacetonitrile;6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione?

(2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-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]-2-isocyanoacetonitrile;2-isocyanoacetonitrile;6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione has a molecular weight of 1207.25 g/mol, XLogP of 19.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(13Z)-13-[cyano(isocyano)methylidene]-6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-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]-2-isocyanoacetonitrile;2-isocyanoacetonitrile;6-(4-methylphenyl)-16-[4-(trifluoromethyl)phenyl]-11-thiapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-1(12),2(10),3(8),4,6,14(19),15,17-octaene-9,13-dione is sourced from PubChem (CID 159535701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).