About N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2Z)-2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione;ethane;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;bis(1,1,1-trifluoroethane)
N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2Z)-2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione;ethane;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;bis(1,1,1-trifluoroethane) (PubChem CID 164961635) has the molecular formula C210H130F6N32O16S30
and a molecular weight of 4433.56 g/mol. Its IUPAC name is N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2Z)-2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione;ethane;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;bis(1,1,1-trifluoroethane).
Frequently Asked Questions
What is the IUPAC name of N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2Z)-2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione;ethane;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;bis(1,1,1-trifluoroethane)?
The IUPAC name of N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2Z)-2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione;ethane;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;bis(1,1,1-trifluoroethane) (CID 164961635) is N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2Z)-2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione;ethane;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;bis(1,1,1-trifluoroethane).
What is the SMILES notation for N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2Z)-2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione;ethane;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;bis(1,1,1-trifluoroethane)?
The canonical SMILES for N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2Z)-2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione;ethane;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;bis(1,1,1-trifluoroethane) is CC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)c2c(sc3cc(C=C4C(=O)c5ccccc5C4=O)sc23)-c2sc3cc(C=C4C(=O)c5ccccc5C4=O)sc3c21.[C-]#[N+]/C(C#N)=C1\SC(=Nc2cc3sc4c(c3s2)C(C)(C)c2c-4sc3cc(N=C4S/C(=C(\C#N)[N+]#[C-])N(CC)C4=O)sc23)C(=O)N1CC.[C-]#[N+]C(C#N)=C1C(=Nc2cc3sc4c(c3s2)C(C)(C)c2c-4sc3cc(N=C4C(=O)c5ccccc5/C4=C(/C#N)[N+]#[C-])sc23)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc(OC)c(-c2cc3sc4c(c3s2)C(C)(C)c2c-4sc3cc(-c4sc(N=C(C#N)[N+]#[C-])cc4OC)sc23)s1.[C-]#[N+]C(C#N)=Nc1cc(OCCC)c(-c2cc3sc4c(c3s2)C(C)(C)c2c-4sc3cc(-c4sc(N=C(C#N)[N+]#[C-])cc4OCCC)sc23)s1.[C-]#[N+]C1=C(C)C(=Nc2cc3sc4c(c3s2)C(C)(C)c2c-4sc3cc(N=C4C(=O)N(C)C(=O)C(C#N)=C4C)sc23)C(=O)N(C)C1=O.
What is the InChIKey of N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2Z)-2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione;ethane;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;bis(1,1,1-trifluoroethane)?
The InChIKey is BXOIPVWRXXFLHG-OZOMFBAVSA-N. The full InChI is InChI=1S/C39H16N6O2S4.C35H24N6O2S6.C35H18O4S4.C31H18N8O2S6.C31H20N6O4S4.C31H16N6O2S6.2C2H3F3.2C2H6/c1-39(2)29-35-23(13-25(50-35)44-31-27(21(15-40)42-3)17-9-5-7-11-19(17)33(31)46)48-37(29)38-30(39)36-24(49-38)14-26(51-36)45-32-28(22(16-41)43-4)18-10-6-8-12-20(18)34(32)47;1-7-9-42-17-11-25(40-23(15-36)38-5)48-29(17)19-13-21-31(44-19)27-33(46-21)34-28(35(27,3)4)32-22(47-34)14-20(45-32)30-18(43-10-8-2)12-26(49-30)41-24(16-37)39-6;1-35(2)25-31-23(13-15(40-31)11-21-27(36)17-7-3-4-8-18(17)28(21)37)42-33(25)34-26(35)32-24(43-34)14-16(41-32)12-22-29(38)19-9-5-6-10-20(19)30(22)39;1-7-38-27(40)25(46-29(38)13(11-32)34-5)36-17-9-15-21(44-17)19-23(42-15)24-20(31(19,3)4)22-16(43-24)10-18(45-22)37-26-28(41)39(8-2)30(47-26)14(12-33)35-6;1-11-13(10-32)27(38)36(6)29(40)21(11)34-16-8-14-23(44-16)18-25(42-14)26-19(31(18,3)4)24-15(43-26)9-17(45-24)35-22-12(2)20(33-5)28(39)37(7)30(22)41;1-31(2)23-27-17(9-15(40-27)25-13(38-5)7-21(44-25)36-19(11-32)34-3)42-29(23)30-24(31)28-18(43-30)10-16(41-28)26-14(39-6)8-22(45-26)37-20(12-33)35-4;2*1-2(3,4)5;2*1-2/h5-14H,1-2H3;11-14H,7-10H2,1-4H3;3-14H,1-2H3;9-10H,7-8H2,1-4H3;8-9H,1-4,6-7H3;7-10H,1-2,5-6H3;2*1H3;2*1-2H3/b27-21+,28-22?,44-31?,45-32?;;;29-13-,30-14+,36-25?,37-26?;;;;;;.
What are the key properties of N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2Z)-2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione;ethane;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;bis(1,1,1-trifluoroethane)?
N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2Z)-2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione;ethane;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;bis(1,1,1-trifluoroethane) has a molecular weight of 4433.56 g/mol, XLogP of 64.68, 26 rotatable bonds, 0 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-propoxythiophen-2-yl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-propoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(2Z)-2-[5-[[14-[[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile;2-[2-[[14-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione;ethane;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-10,10-dimethyl-3,7,13,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;bis(1,1,1-trifluoroethane) is sourced from PubChem (CID 164961635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).