(2E)-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]-2-isocyanoacetonitrile;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;(3Z)-3-[[15-[(Z)-(2,3-dioxoinden-1-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-1,2-dione;ethane;bis(1,1,1-trifluoroethane)

C120H76F6N12O10S6 — CID 164965336

About (2E)-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]-2-isocyanoacetonitrile;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;(3Z)-3-[[15-[(Z)-(2,3-dioxoinden-1-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-1,2-dione;ethane;bis(1,1,1-trifluoroethane)

(2E)-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]-2-isocyanoacetonitrile;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;(3Z)-3-[[15-[(Z)-(2,3-dioxoinden-1-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-1,2-dione;ethane;bis(1,1,1-trifluoroethane) (PubChem CID 164965336) has the molecular formula C120H76F6N12O10S6 and a molecular weight of 2152.39 g/mol. Its IUPAC name is (2E)-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]-2-isocyanoacetonitrile;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;(3Z)-3-[[15-[(Z)-(2,3-dioxoinden-1-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-1,2-dione;ethane;bis(1,1,1-trifluoroethane).

Molecular Properties

• Compound Name: (2E)-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]-2-isocyanoacetonitrile;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;(3Z)-3-[[15-[(Z)-(2,3-dioxoinden-1-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-1,2-dione;ethane;bis(1,1,1-trifluoroethane)
• PubChem CID: 164965336
• Molecular Formula: C120H76F6N12O10S6
• Molecular Weight: 2152.39 g/mol
• Exact Mass: 2150.40
• IUPAC Name: (2E)-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]-2-isocyanoacetonitrile;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;(3Z)-3-[[15-[(Z)-(2,3-dioxoinden-1-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-1,2-dione;ethane;bis(1,1,1-trifluoroethane)
• SMILES: CC.CC.CC(F)(F)F.CC(F)(F)F.Cn1c2cc3c4sc(/C=C5\C(=O)C(=O)c6ccccc65)cc4n(C)c3cc2c2sc(/C=C3\C(=O)C(=O)c4ccccc43)cc21.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)c5ccccc5/C3=C(/C#N)[N+]#[C-])cc2n4C)C(=O)c2ccccc21
• InChI: InChI=1S/C40H18N8O2S2.2C36H20N2O4S2.2C2H3F3.2C2H6/c1-43-25(17-41)33-19-9-5-7-11-21(19)37(49)35(33)45-31-15-29-39(51-31)23-13-28-24(14-27(23)47(29)3)40-30(48(28)4)16-32(52-40)46-36-34(26(18-42)44-2)20-10-6-8-12-22(20)38(36)50;1-37-27-15-26-28(38(2)30-14-18(44-36(26)30)12-24-20-8-4-6-10-22(20)32(40)34(24)42)16-25(27)35-29(37)13-17(43-35)11-23-19-7-3-5-9-21(19)31(39)33(23)41;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/h5-16H,3-4H3;2*3-16H,1-2H3;2*1H3;2*1-2H3/b33-25+,34-26?,45-35?,46-36?;23-11-,24-12-
• InChIKey: CKEBEHFHEWDDAJ-CBEZALNBSA-N
• XLogP: 30.27
• TPSA: 281.30 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 6
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2152.39
LogP ≤ 5	30.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-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]-2-isocyanoacetonitrile;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;(3Z)-3-[[15-[(Z)-(2,3-dioxoinden-1-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-1,2-dione;ethane;bis(1,1,1-trifluoroethane)?

The IUPAC name of (2E)-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]-2-isocyanoacetonitrile;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;(3Z)-3-[[15-[(Z)-(2,3-dioxoinden-1-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-1,2-dione;ethane;bis(1,1,1-trifluoroethane) (CID 164965336) is (2E)-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]-2-isocyanoacetonitrile;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;(3Z)-3-[[15-[(Z)-(2,3-dioxoinden-1-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-1,2-dione;ethane;bis(1,1,1-trifluoroethane).

What is the SMILES notation for (2E)-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]-2-isocyanoacetonitrile;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;(3Z)-3-[[15-[(Z)-(2,3-dioxoinden-1-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-1,2-dione;ethane;bis(1,1,1-trifluoroethane)?

The canonical SMILES for (2E)-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]-2-isocyanoacetonitrile;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;(3Z)-3-[[15-[(Z)-(2,3-dioxoinden-1-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-1,2-dione;ethane;bis(1,1,1-trifluoroethane) is CC.CC.CC(F)(F)F.CC(F)(F)F.Cn1c2cc3c4sc(/C=C5\C(=O)C(=O)c6ccccc65)cc4n(C)c3cc2c2sc(/C=C3\C(=O)C(=O)c4ccccc43)cc21.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)c5ccccc5/C3=C(/C#N)[N+]#[C-])cc2n4C)C(=O)c2ccccc21.

What is the InChIKey of (2E)-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]-2-isocyanoacetonitrile;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;(3Z)-3-[[15-[(Z)-(2,3-dioxoinden-1-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-1,2-dione;ethane;bis(1,1,1-trifluoroethane)?

The InChIKey is CKEBEHFHEWDDAJ-CBEZALNBSA-N. The full InChI is InChI=1S/C40H18N8O2S2.2C36H20N2O4S2.2C2H3F3.2C2H6/c1-43-25(17-41)33-19-9-5-7-11-21(19)37(49)35(33)45-31-15-29-39(51-31)23-13-28-24(14-27(23)47(29)3)40-30(48(28)4)16-32(52-40)46-36-34(26(18-42)44-2)20-10-6-8-12-22(20)38(36)50;1-37-27-15-26-28(38(2)30-14-18(44-36(26)30)12-24-20-8-4-6-10-22(20)32(40)34(24)42)16-25(27)35-29(37)13-17(43-35)11-23-19-7-3-5-9-21(19)31(39)33(23)41;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/h5-16H,3-4H3;2*3-16H,1-2H3;2*1H3;2*1-2H3/b33-25+,34-26?,45-35?,46-36?;23-11-,24-12-;;;;;.

What are the key properties of (2E)-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]-2-isocyanoacetonitrile;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;(3Z)-3-[[15-[(Z)-(2,3-dioxoinden-1-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-1,2-dione;ethane;bis(1,1,1-trifluoroethane)?

(2E)-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]-2-isocyanoacetonitrile;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;(3Z)-3-[[15-[(Z)-(2,3-dioxoinden-1-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-1,2-dione;ethane;bis(1,1,1-trifluoroethane) has a molecular weight of 2152.39 g/mol, XLogP of 30.27, 6 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-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]-2-isocyanoacetonitrile;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;(3Z)-3-[[15-[(Z)-(2,3-dioxoinden-1-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-1,2-dione;ethane;bis(1,1,1-trifluoroethane) is sourced from PubChem (CID 164965336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).