About 2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)
2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) (PubChem CID 165025779) has the molecular formula C144H118F6N6O16S6
and a molecular weight of 2494.94 g/mol. Its IUPAC name is 2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane).
Frequently Asked Questions
What is the IUPAC name of 2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?
The IUPAC name of 2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) (CID 165025779) is 2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane).
What is the SMILES notation for 2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?
The canonical SMILES for 2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) is CC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)Oc2cc(C=C3C(=O)c4ccccc4C3=O)sc2C2=CC3C=C4C(=CC3C=C21)c1sc(C=C2C(=O)c3ccccc3C2=O)cc1OC4(C)C.CC1(C)Oc2cc(N=C3C(=O)C4CCCCC4C3=O)sc2C2=CC3C=C4C(=CC3C=C21)c1sc(N=C2C(=O)C3CCCCC3C2=O)cc1OC4(C)C.[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C(C)(C)O3)c2sc(/C=C3\C(=O)c4ccccc4\C3=C(\C#N)[N+]#[C-])cc2OC5(C)C)C(=O)c2ccccc21.
What is the InChIKey of 2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?
The InChIKey is MCPBGDUNUYRCOM-YPPPYBKNSA-N. The full InChI is InChI=1S/C50H30N4O4S2.C44H30O6S2.C42H40N2O6S2.2C2H3F3.2C2H6/c1-49(2)37-17-25-16-34-38(50(3,4)58-42-22-28(60-48(34)42)20-36-44(40(24-52)54-6)30-12-8-10-14-32(30)46(36)56)18-26(25)15-33(37)47-41(57-49)21-27(59-47)19-35-43(39(23-51)53-5)29-11-7-9-13-31(29)45(35)55;1-43(2)33-15-21-14-30-34(44(3,4)50-36-20-24(52-42(30)36)18-32-39(47)27-11-7-8-12-28(27)40(32)48)16-22(21)13-29(33)41-35(49-43)19-23(51-41)17-31-37(45)25-9-5-6-10-26(25)38(31)46;1-41(2)27-15-19-14-26-28(42(3,4)50-30-18-32(52-40(26)30)44-34-37(47)23-11-7-8-12-24(23)38(34)48)16-20(19)13-25(27)39-29(49-41)17-31(51-39)43-33-35(45)21-9-5-6-10-22(21)36(33)46;2*1-2(3,4)5;2*1-2/h7-22,25-26H,1-4H3;5-22H,1-4H3;13-24H,5-12H2,1-4H3;2*1H3;2*1-2H3/b35-19-,36-20-,43-39+,44-40?;;;;;;.
What are the key properties of 2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?
2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) has a molecular weight of 2494.94 g/mol, XLogP of 35.24, 6 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[18-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-10,10,22,22-tetramethyl-9,21-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) is sourced from PubChem (CID 165025779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).