(2E)-2-[(2Z)-2-[[6-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)

C86H58F6N8O8S8 — CID 164977718

About (2E)-2-[(2Z)-2-[[6-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)

(2E)-2-[(2Z)-2-[[6-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) (PubChem CID 164977718) has the molecular formula C86H58F6N8O8S8 and a molecular weight of 1701.98 g/mol. Its IUPAC name is (2E)-2-[(2Z)-2-[[6-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane).

Molecular Properties

• Compound Name: (2E)-2-[(2Z)-2-[[6-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)
• PubChem CID: 164977718
• Molecular Formula: C86H58F6N8O8S8
• Molecular Weight: 1701.98 g/mol
• Exact Mass: 1700.20
• IUPAC Name: (2E)-2-[(2Z)-2-[[6-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)
• SMILES: CC.CC.CC(F)(F)F.CC(F)(F)F.O=C1C(=Cc2nc3sc4c(c3s2)OC2(CCCCC2)c2c-4sc3nc(C=C4C(=O)c5ccccc5C4=O)sc23)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=C1/C(=C/c2nc3sc4c(c3s2)OC2(CCCCC2)c2c-4sc3nc(/C=C4\C(=O)c5ccccc5\C4=C(\C#N)[N+]#[C-])sc23)C(=O)c2ccccc21
• InChI: InChI=1S/C42H20N6O3S4.C36H20N2O5S4.2C2H3F3.2C2H6/c1-45-26(18-43)30-20-10-4-6-12-22(20)33(49)24(30)16-28-47-40-37(52-28)32-36(54-40)38-35(51-42(32)14-8-3-9-15-42)39-41(55-38)48-29(53-39)17-25-31(27(19-44)46-2)21-11-5-7-13-23(21)34(25)50;39-25-16-8-2-3-9-17(16)26(40)20(25)14-22-37-34-31(44-22)24-30(46-34)32-29(43-36(24)12-6-1-7-13-36)33-35(47-32)38-23(45-33)15-21-27(41)18-10-4-5-11-19(18)28(21)42;2*1-2(3,4)5;2*1-2/h4-7,10-13,16-17H,3,8-9,14-15H2;2-5,8-11,14-15H,1,6-7,12-13H2;2*1H3;2*1-2H3/b24-16-,25-17-,30-26+,31-27?
• InChIKey: FAHPQNDDFDNGLW-QLIKQYGOSA-N
• XLogP: 25.48
• TPSA: 228.74 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 4
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1701.98
LogP ≤ 5	25.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2Z)-2-[[6-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?

The IUPAC name of (2E)-2-[(2Z)-2-[[6-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) (CID 164977718) is (2E)-2-[(2Z)-2-[[6-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane).

What is the SMILES notation for (2E)-2-[(2Z)-2-[[6-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?

The canonical SMILES for (2E)-2-[(2Z)-2-[[6-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) is CC.CC.CC(F)(F)F.CC(F)(F)F.O=C1C(=Cc2nc3sc4c(c3s2)OC2(CCCCC2)c2c-4sc3nc(C=C4C(=O)c5ccccc5C4=O)sc23)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=C1/C(=C/c2nc3sc4c(c3s2)OC2(CCCCC2)c2c-4sc3nc(/C=C4\C(=O)c5ccccc5\C4=C(\C#N)[N+]#[C-])sc23)C(=O)c2ccccc21.

What is the InChIKey of (2E)-2-[(2Z)-2-[[6-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?

The InChIKey is FAHPQNDDFDNGLW-QLIKQYGOSA-N. The full InChI is InChI=1S/C42H20N6O3S4.C36H20N2O5S4.2C2H3F3.2C2H6/c1-45-26(18-43)30-20-10-4-6-12-22(20)33(49)24(30)16-28-47-40-37(52-28)32-36(54-40)38-35(51-42(32)14-8-3-9-15-42)39-41(55-38)48-29(53-39)17-25-31(27(19-44)46-2)21-11-5-7-13-23(21)34(25)50;39-25-16-8-2-3-9-17(16)26(40)20(25)14-22-37-34-31(44-22)24-30(46-34)32-29(43-36(24)12-6-1-7-13-36)33-35(47-32)38-23(45-33)15-21-27(41)18-10-4-5-11-19(18)28(21)42;2*1-2(3,4)5;2*1-2/h4-7,10-13,16-17H,3,8-9,14-15H2;2-5,8-11,14-15H,1,6-7,12-13H2;2*1H3;2*1-2H3/b24-16-,25-17-,30-26+,31-27?;;;;;.

What are the key properties of (2E)-2-[(2Z)-2-[[6-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?

(2E)-2-[(2Z)-2-[[6-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) has a molecular weight of 1701.98 g/mol, XLogP of 25.48, 4 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2Z)-2-[[6-[(Z)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) is sourced from PubChem (CID 164977718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).