N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]thiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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-1,2-dione;ethane;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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;1,1,1-trifluoroethane

C170H123F3N22O12S23 — CID 164955294

About N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]thiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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-1,2-dione;ethane;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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;1,1,1-trifluoroethane

N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]thiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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-1,2-dione;ethane;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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;1,1,1-trifluoroethane (PubChem CID 164955294) has the molecular formula C170H123F3N22O12S23 and a molecular weight of 3460.53 g/mol. Its IUPAC name is N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]thiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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-1,2-dione;ethane;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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;1,1,1-trifluoroethane.

Molecular Properties

• Compound Name: N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]thiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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-1,2-dione;ethane;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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;1,1,1-trifluoroethane
• PubChem CID: 164955294
• Molecular Formula: C170H123F3N22O12S23
• Molecular Weight: 3460.53 g/mol
• Exact Mass: 3456.32
• IUPAC Name: N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]thiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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-1,2-dione;ethane;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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;1,1,1-trifluoroethane
• SMILES: CC.CC(F)(F)F.CC1(C)C(/C=C2\C(=O)C(=O)c3ccccc32)=Cc2sc3c4c(sc3c21)-c1sc(/C=C2\C(=O)C(=O)c3ccccc32)cc1C4(C)C.CCN1C(=O)C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2C3(C)C)C=C(/N=C2/SC(=S)N(CC)C2=O)C5(C)C)SC1=S.[C-]#[N+]C(C#N)=Nc1cc(OC)c(C2=Cc3sc4c5c(sc4c3C2(C)C)-c2sc(-c3sc(N=C(C#N)[N+]#[C-])cc3OC)cc2C5(C)C)s1.[C-]#[N+]C(C#N)=Nc1ccc(C2=Cc3sc4c5c(sc4c3C2(C)C)-c2sc(-c3ccc(N=C(C#N)[N+]#[C-])s3)cc2C5(C)C)s1.[C-]#[N+]C1=C(C)C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2C3(C)C)C=C(/N=C2\C(=O)N(C)C(=O)C(C#N)=C2C)C5(C)C)C(=O)N(C)C1=O
• InChI: InChI=1S/C38H24O4S3.C34H26N6O4S3.C34H22N6O2S5.C32H18N6S5.C28H24N4O2S7.C2H3F3.C2H6/c1-37(2)17(13-23-19-9-5-7-11-21(19)29(39)31(23)41)14-26-27(37)34-36(44-26)28-35(45-34)33-25(38(28,3)4)16-18(43-33)15-24-20-10-6-8-12-22(20)30(40)32(24)42;1-13-15(12-35)29(41)39(8)31(43)23(13)37-18-11-17-20(34(18,5)6)26-28(45-17)21-27(47-26)25-16(33(21,3)4)10-19(46-25)38-24-14(2)22(36-7)30(42)40(9)32(24)44;1-33(2)15(27-17(41-7)11-23(45-27)39-21(13-35)37-5)9-19-25(33)30-32(43-19)26-31(47-30)28-16(34(26,3)4)10-20(44-28)29-18(42-8)12-24(46-29)40-22(14-36)38-6;1-31(2)15(17-7-9-23(39-17)37-21(13-33)35-5)11-20-25(31)28-30(42-20)26-29(43-28)27-16(32(26,3)4)12-19(41-27)18-8-10-24(40-18)38-22(14-34)36-6;1-7-31-23(33)21(40-25(31)35)29-13-10-12-15(28(13,5)6)18-20(37-12)16-19(39-18)17-11(27(16,3)4)9-14(38-17)30-22-24(34)32(8-2)26(36)41-22;1-2(3,4)5;1-2/h5-16H,1-4H3;10-11H,1-6,8-9H3;9-12H,1-4,7-8H3;7-12H,1-4H3;9-10H,7-8H2,1-6H3;1H3;1-2H3/b23-13-,24-15-;37-23-,38-24?;;;29-21+,30-22?
• InChIKey: BBYNEMXJQTZDNU-HUMQKFSGSA-N
• XLogP: 48.23
• TPSA: 441.75 Ų
• H-Bond Acceptors: 48
• Rotatable Bonds: 18
• Heavy Atoms: 230
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3460.53
LogP ≤ 5	48.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]thiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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-1,2-dione;ethane;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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;1,1,1-trifluoroethane?

The IUPAC name of N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]thiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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-1,2-dione;ethane;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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;1,1,1-trifluoroethane (CID 164955294) is N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]thiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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-1,2-dione;ethane;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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;1,1,1-trifluoroethane.

What is the SMILES notation for N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]thiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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-1,2-dione;ethane;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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;1,1,1-trifluoroethane?

The canonical SMILES for N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]thiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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-1,2-dione;ethane;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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;1,1,1-trifluoroethane is CC.CC(F)(F)F.CC1(C)C(/C=C2\C(=O)C(=O)c3ccccc32)=Cc2sc3c4c(sc3c21)-c1sc(/C=C2\C(=O)C(=O)c3ccccc32)cc1C4(C)C.CCN1C(=O)C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2C3(C)C)C=C(/N=C2/SC(=S)N(CC)C2=O)C5(C)C)SC1=S.[C-]#[N+]C(C#N)=Nc1cc(OC)c(C2=Cc3sc4c5c(sc4c3C2(C)C)-c2sc(-c3sc(N=C(C#N)[N+]#[C-])cc3OC)cc2C5(C)C)s1.[C-]#[N+]C(C#N)=Nc1ccc(C2=Cc3sc4c5c(sc4c3C2(C)C)-c2sc(-c3ccc(N=C(C#N)[N+]#[C-])s3)cc2C5(C)C)s1.[C-]#[N+]C1=C(C)C(=Nc2cc3c(s2)-c2sc4c5c(sc4c2C3(C)C)C=C(/N=C2\C(=O)N(C)C(=O)C(C#N)=C2C)C5(C)C)C(=O)N(C)C1=O.

What is the InChIKey of N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]thiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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-1,2-dione;ethane;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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;1,1,1-trifluoroethane?

The InChIKey is BBYNEMXJQTZDNU-HUMQKFSGSA-N. The full InChI is InChI=1S/C38H24O4S3.C34H26N6O4S3.C34H22N6O2S5.C32H18N6S5.C28H24N4O2S7.C2H3F3.C2H6/c1-37(2)17(13-23-19-9-5-7-11-21(19)29(39)31(23)41)14-26-27(37)34-36(44-26)28-35(45-34)33-25(38(28,3)4)16-18(43-33)15-24-20-10-6-8-12-22(20)30(40)32(24)42;1-13-15(12-35)29(41)39(8)31(43)23(13)37-18-11-17-20(34(18,5)6)26-28(45-17)21-27(47-26)25-16(33(21,3)4)10-19(46-25)38-24-14(2)22(36-7)30(42)40(9)32(24)44;1-33(2)15(27-17(41-7)11-23(45-27)39-21(13-35)37-5)9-19-25(33)30-32(43-19)26-31(47-30)28-16(34(26,3)4)10-20(44-28)29-18(42-8)12-24(46-29)40-22(14-36)38-6;1-31(2)15(17-7-9-23(39-17)37-21(13-33)35-5)11-20-25(31)28-30(42-20)26-29(43-28)27-16(32(26,3)4)12-19(41-27)18-8-10-24(40-18)38-22(14-34)36-6;1-7-31-23(33)21(40-25(31)35)29-13-10-12-15(28(13,5)6)18-20(37-12)16-19(39-18)17-11(27(16,3)4)9-14(38-17)30-22-24(34)32(8-2)26(36)41-22;1-2(3,4)5;1-2/h5-16H,1-4H3;10-11H,1-6,8-9H3;9-12H,1-4,7-8H3;7-12H,1-4H3;9-10H,7-8H2,1-6H3;1H3;1-2H3/b23-13-,24-15-;37-23-,38-24?;;;29-21+,30-22?;;.

What are the key properties of N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]thiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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-1,2-dione;ethane;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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;1,1,1-trifluoroethane?

N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]thiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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-1,2-dione;ethane;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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;1,1,1-trifluoroethane has a molecular weight of 3460.53 g/mol, XLogP of 48.23, 18 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[14-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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]thiophen-2-yl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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-1,2-dione;ethane;3-ethyl-5-[[14-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;5-[[14-[(5-isocyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[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;1,1,1-trifluoroethane is sourced from PubChem (CID 164955294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).