About 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)
2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) (PubChem CID 165003730) has the molecular formula C148H96F6N6O16S12
and a molecular weight of 2713.21 g/mol. Its IUPAC name is 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane).
Frequently Asked Questions
What is the IUPAC name of 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?
The IUPAC name of 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) (CID 165003730) is 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane).
What is the SMILES notation for 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?
The canonical SMILES for 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-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)c4cc5cc6ccccc6cc5cc4C3=O)sc2-c2sc3c4c(sc3c21)-c1sc(C=C2C(=O)c3cc5cc6ccccc6cc5cc3C2=O)cc1OC4(C)C.CC1(C)Oc2cc(C=C3C(=O)c4ccccc4C3=O)sc2-c2sc3c4c(sc3c21)-c1sc(C=C2C(=O)c3ccccc3C2=O)cc1OC4(C)C.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2C(C)(C)O3)-c2sc(N=C3C(=O)c4ccccc4/C3=C(/C#N)[N+]#[C-])cc2OC5(C)C)C(=O)c2ccccc21.
What is the InChIKey of 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?
The InChIKey is IQKQMHYSKTVSQL-AEVGNQCJSA-N. The full InChI is InChI=1S/C56H32O6S4.C44H22N6O4S4.C40H24O6S4.2C2H3F3.2C2H6/c1-55(2)43-51(49-41(61-55)23-33(63-49)21-39-45(57)35-17-29-13-25-9-5-6-10-26(25)14-30(29)18-36(35)46(39)58)65-54-44-52(66-53(43)54)50-42(62-56(44,3)4)24-34(64-50)22-40-47(59)37-19-31-15-27-11-7-8-12-28(27)16-32(31)20-38(37)48(40)60;1-43(2)31-39(37-25(53-43)15-27(55-37)49-33-29(23(17-45)47-5)19-11-7-9-13-21(19)35(33)51)57-42-32-40(58-41(31)42)38-26(54-44(32,3)4)16-28(56-38)50-34-30(24(18-46)48-6)20-12-8-10-14-22(20)36(34)52;1-39(2)27-35(33-25(45-39)15-17(47-33)13-23-29(41)19-9-5-6-10-20(19)30(23)42)49-38-28-36(50-37(27)38)34-26(46-40(28,3)4)16-18(48-34)14-24-31(43)21-11-7-8-12-22(21)32(24)44;2*1-2(3,4)5;2*1-2/h5-24H,1-4H3;7-16H,1-4H3;5-16H,1-4H3;2*1H3;2*1-2H3/b;29-23+,30-24?,49-33?,50-34?;;;;;.
What are the key properties of 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane)?
2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) has a molecular weight of 2713.21 g/mol, XLogP of 42.92, 6 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[18-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[18-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]indene-1,3-dione;ethane;bis(1,1,1-trifluoroethane) is sourced from PubChem (CID 165003730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).