2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[11-[(1,3-dioxoinden-2-ylidene)methyl]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)

C76H52F6N10O6S4 — CID 164968022

About 2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[11-[(1,3-dioxoinden-2-ylidene)methyl]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)

2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[11-[(1,3-dioxoinden-2-ylidene)methyl]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) (PubChem CID 164968022) has the molecular formula C76H52F6N10O6S4 and a molecular weight of 1443.57 g/mol. Its IUPAC name is 2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[11-[(1,3-dioxoinden-2-ylidene)methyl]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane).

Molecular Properties

• Compound Name: 2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[11-[(1,3-dioxoinden-2-ylidene)methyl]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)
• PubChem CID: 164968022
• Molecular Formula: C76H52F6N10O6S4
• Molecular Weight: 1443.57 g/mol
• Exact Mass: 1442.29
• IUPAC Name: 2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[11-[(1,3-dioxoinden-2-ylidene)methyl]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)
• SMILES: CC.CC.CC(F)(F)F.CC(F)(F)F.Cn1c2cc(C=C3C(=O)c4ccccc4C3=O)sc2c2c1c1sc(C=C3C(=O)c4ccccc4C3=O)cc1n2C.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)c2c(c4sc(N=C5C(=O)c6ccccc6/C5=C(/C#N)[N+]#[C-])cc4n2C)n3C)C(=O)c2ccccc21
• InChI: InChI=1S/C36H16N8O2S2.C32H18N2O4S2.2C2H3F3.2C2H6/c1-39-21(15-37)27-17-9-5-7-11-19(17)33(45)29(27)41-25-13-23-35(47-25)31-32(43(23)3)36-24(44(31)4)14-26(48-36)42-30-28(22(16-38)40-2)18-10-6-8-12-20(18)34(30)46;1-33-23-13-15(11-21-27(35)17-7-3-4-8-18(17)28(21)36)39-31(23)26-25(33)32-24(34(26)2)14-16(40-32)12-22-29(37)19-9-5-6-10-20(19)30(22)38;2*1-2(3,4)5;2*1-2/h5-14H,3-4H3;3-14H,1-2H3;2*1H3;2*1-2H3/b27-21+,28-22?,41-29?,42-30?
• InChIKey: CSUHGJGDSPDABQ-FYVDZKJISA-N
• XLogP: 20.25
• TPSA: 203.16 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1443.57
LogP ≤ 5	20.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[11-[(1,3-dioxoinden-2-ylidene)methyl]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?

The IUPAC name of 2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[11-[(1,3-dioxoinden-2-ylidene)methyl]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) (CID 164968022) is 2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[11-[(1,3-dioxoinden-2-ylidene)methyl]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane).

What is the SMILES notation for 2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[11-[(1,3-dioxoinden-2-ylidene)methyl]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?

The canonical SMILES for 2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[11-[(1,3-dioxoinden-2-ylidene)methyl]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) is CC.CC.CC(F)(F)F.CC(F)(F)F.Cn1c2cc(C=C3C(=O)c4ccccc4C3=O)sc2c2c1c1sc(C=C3C(=O)c4ccccc4C3=O)cc1n2C.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)c2c(c4sc(N=C5C(=O)c6ccccc6/C5=C(/C#N)[N+]#[C-])cc4n2C)n3C)C(=O)c2ccccc21.

What is the InChIKey of 2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[11-[(1,3-dioxoinden-2-ylidene)methyl]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?

The InChIKey is CSUHGJGDSPDABQ-FYVDZKJISA-N. The full InChI is InChI=1S/C36H16N8O2S2.C32H18N2O4S2.2C2H3F3.2C2H6/c1-39-21(15-37)27-17-9-5-7-11-19(17)33(45)29(27)41-25-13-23-35(47-25)31-32(43(23)3)36-24(44(31)4)14-26(48-36)42-30-28(22(16-38)40-2)18-10-6-8-12-20(18)34(30)46;1-33-23-13-15(11-21-27(35)17-7-3-4-8-18(17)28(21)36)39-31(23)26-25(33)32-24(34(26)2)14-16(40-32)12-22-29(37)19-9-5-6-10-20(19)30(22)38;2*1-2(3,4)5;2*1-2/h5-14H,3-4H3;3-14H,1-2H3;2*1H3;2*1-2H3/b27-21+,28-22?,41-29?,42-30?;;;;;.

What are the key properties of 2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[11-[(1,3-dioxoinden-2-ylidene)methyl]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?

2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[11-[(1,3-dioxoinden-2-ylidene)methyl]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) has a molecular weight of 1443.57 g/mol, XLogP of 20.25, 4 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[11-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[11-[(1,3-dioxoinden-2-ylidene)methyl]-7,14-dimethyl-3,10-dithia-7,14-diazatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) is sourced from PubChem (CID 164968022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).