2-[2-[[15-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[15-[(1,3-dioxoinden-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)

C84H56F6N10O6S4 — CID 164955233

About 2-[2-[[15-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[15-[(1,3-dioxoinden-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)

2-[2-[[15-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[15-[(1,3-dioxoinden-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) (PubChem CID 164955233) has the molecular formula C84H56F6N10O6S4 and a molecular weight of 1543.69 g/mol. Its IUPAC name is 2-[2-[[15-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[15-[(1,3-dioxoinden-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane).

Molecular Properties

• Compound Name: 2-[2-[[15-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[15-[(1,3-dioxoinden-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)
• PubChem CID: 164955233
• Molecular Formula: C84H56F6N10O6S4
• Molecular Weight: 1543.69 g/mol
• Exact Mass: 1542.32
• IUPAC Name: 2-[2-[[15-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[15-[(1,3-dioxoinden-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)
• SMILES: CC.CC.CC(F)(F)F.CC(F)(F)F.Cn1c2cc3c4sc(C=C5C(=O)c6ccccc6C5=O)cc4n(C)c3cc2c2sc(C=C3C(=O)c4ccccc4C3=O)cc21.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)c2cc4c(cc2n3C)c2sc(N=C3C(=O)c5ccccc5C3=C(C#N)C#N)cc2n4C)C(=O)c2ccccc21
• InChI: InChI=1S/C40H18N8O2S2.C36H20N2O4S2.2C2H3F3.2C2H6/c1-44-26(18-43)34-21-9-5-7-11-23(21)38(50)36(34)46-32-15-30-40(52-32)25-13-27-24(12-28(25)48(30)3)39-29(47(27)2)14-31(51-39)45-35-33(19(16-41)17-42)20-8-4-6-10-22(20)37(35)49;1-37-27-15-24-28(38(2)30-14-18(44-36(24)30)12-26-33(41)21-9-5-6-10-22(21)34(26)42)16-23(27)35-29(37)13-17(43-35)11-25-31(39)19-7-3-4-8-20(19)32(25)40;2*1-2(3,4)5;2*1-2/h4-15H,2-3H3;3-16H,1-2H3;2*1H3;2*1-2H3
• InChIKey: BBSKSRJTLLPNJJ-UHFFFAOYSA-N
• XLogP: 22.21
• TPSA: 222.59 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 4
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1543.69
LogP ≤ 5	22.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[15-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[15-[(1,3-dioxoinden-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?

The IUPAC name of 2-[2-[[15-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[15-[(1,3-dioxoinden-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) (CID 164955233) is 2-[2-[[15-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[15-[(1,3-dioxoinden-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane).

What is the SMILES notation for 2-[2-[[15-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[15-[(1,3-dioxoinden-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?

The canonical SMILES for 2-[2-[[15-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[15-[(1,3-dioxoinden-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) is CC.CC.CC(F)(F)F.CC(F)(F)F.Cn1c2cc3c4sc(C=C5C(=O)c6ccccc6C5=O)cc4n(C)c3cc2c2sc(C=C3C(=O)c4ccccc4C3=O)cc21.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)c2cc4c(cc2n3C)c2sc(N=C3C(=O)c5ccccc5C3=C(C#N)C#N)cc2n4C)C(=O)c2ccccc21.

What is the InChIKey of 2-[2-[[15-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[15-[(1,3-dioxoinden-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?

The InChIKey is BBSKSRJTLLPNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H18N8O2S2.C36H20N2O4S2.2C2H3F3.2C2H6/c1-44-26(18-43)34-21-9-5-7-11-23(21)38(50)36(34)46-32-15-30-40(52-32)25-13-27-24(12-28(25)48(30)3)39-29(47(27)2)14-31(51-39)45-35-33(19(16-41)17-42)20-8-4-6-10-22(20)37(35)49;1-37-27-15-24-28(38(2)30-14-18(44-36(24)30)12-26-33(41)21-9-5-6-10-22(21)34(26)42)16-23(27)35-29(37)13-17(43-35)11-25-31(39)19-7-3-4-8-20(19)32(25)40;2*1-2(3,4)5;2*1-2/h4-15H,2-3H3;3-16H,1-2H3;2*1H3;2*1-2H3.

What are the key properties of 2-[2-[[15-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[15-[(1,3-dioxoinden-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?

2-[2-[[15-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[15-[(1,3-dioxoinden-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) has a molecular weight of 1543.69 g/mol, XLogP of 22.21, 4 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[15-[[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;2-[[15-[(1,3-dioxoinden-2-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) is sourced from PubChem (CID 164955233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).