2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C38H12F4N8O2S3 — CID 165058009

About 2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 165058009) has the molecular formula C38H12F4N8O2S3 and a molecular weight of 784.76 g/mol. Its IUPAC name is 2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: 2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 165058009
• Molecular Formula: C38H12F4N8O2S3
• Molecular Weight: 784.76 g/mol
• Exact Mass: 784.02
• IUPAC Name: 2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)c2sc4c5sc(N=C6C(=O)c7cc(F)c(F)cc7/C6=C(/C#N)[N+]#[C-])cc5n(C)c4c2n3C)C(=O)c2cc(F)c(F)cc21
• InChI: InChI=1S/C38H12F4N8O2S3/c1-45-21(11-43)27-13-5-17(39)19(41)7-15(13)33(51)29(27)47-25-9-23-35(53-25)37-31(49(23)3)32-38(55-37)36-24(50(32)4)10-26(54-36)48-30-28(22(12-44)46-2)14-6-18(40)20(42)8-16(14)34(30)52/h5-10H,3-4H3/b27-21+,28-22?,47-29?,48-30?
• InChIKey: OOAZFTUJTWWNPV-GRTFUPMFSA-N
• XLogP: 9.96
• TPSA: 125.02 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.76
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of 2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 165058009) is 2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for 2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for 2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)c2sc4c5sc(N=C6C(=O)c7cc(F)c(F)cc7/C6=C(/C#N)[N+]#[C-])cc5n(C)c4c2n3C)C(=O)c2cc(F)c(F)cc21.

What is the InChIKey of 2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The InChIKey is OOAZFTUJTWWNPV-GRTFUPMFSA-N. The full InChI is InChI=1S/C38H12F4N8O2S3/c1-45-21(11-43)27-13-5-17(39)19(41)7-15(13)33(51)29(27)47-25-9-23-35(53-25)37-31(49(23)3)32-38(55-37)36-24(50(32)4)10-26(54-36)48-30-28(22(12-44)46-2)14-6-18(40)20(42)8-16(14)34(30)52/h5-10H,3-4H3/b27-21+,28-22?,47-29?,48-30?.

What are the key properties of 2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 784.76 g/mol, XLogP of 9.96, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-3,17-dimethyl-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 165058009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).