Question 1

What is the IUPAC name of 2-[6-[[1,3-bis(sulfanylidene)-3a,4,5,6,7,7a-hexahydroinden-2-ylidene]amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dithione;(5E)-5-[[6-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;2-[6-[(1,3-dioxo-3a,4,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-tetradecahydrocyclopenta[b]anthracen-2-ylidene)amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-tetradecahydrocyclopenta[b]anthracene-1,3-dione;2-[6-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]indene-1,2-dione;(3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione?

Accepted Answer

The IUPAC name of 2-[6-[[1,3-bis(sulfanylidene)-3a,4,5,6,7,7a-hexahydroinden-2-ylidene]amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dithione;(5E)-5-[[6-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;2-[6-[(1,3-dioxo-3a,4,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-tetradecahydrocyclopenta[b]anthracen-2-ylidene)amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-tetradecahydrocyclopenta[b]anthracene-1,3-dione;2-[6-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]indene-1,2-dione;(3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione (CID 165050325) is 2-[6-[[1,3-bis(sulfanylidene)-3a,4,5,6,7,7a-hexahydroinden-2-ylidene]amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dithione;(5E)-5-[[6-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;2-[6-[(1,3-dioxo-3a,4,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-tetradecahydrocyclopenta[b]anthracen-2-ylidene)amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-tetradecahydrocyclopenta[b]anthracene-1,3-dione;2-[6-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]indene-1,2-dione;(3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione.

Question 2

What is the SMILES notation for 2-[6-[[1,3-bis(sulfanylidene)-3a,4,5,6,7,7a-hexahydroinden-2-ylidene]amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dithione;(5E)-5-[[6-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;2-[6-[(1,3-dioxo-3a,4,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-tetradecahydrocyclopenta[b]anthracen-2-ylidene)amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-tetradecahydrocyclopenta[b]anthracene-1,3-dione;2-[6-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]indene-1,2-dione;(3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione?

Accepted Answer

The canonical SMILES for 2-[6-[[1,3-bis(sulfanylidene)-3a,4,5,6,7,7a-hexahydroinden-2-ylidene]amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dithione;(5E)-5-[[6-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;2-[6-[(1,3-dioxo-3a,4,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-tetradecahydrocyclopenta[b]anthracen-2-ylidene)amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-tetradecahydrocyclopenta[b]anthracene-1,3-dione;2-[6-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]indene-1,2-dione;(3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione is CC1=C(C#N)C(=O)N(C)C(=O)/C1=C/c1cc2sc3c(c2s1)OC1(CCCCC1)c1c-3sc2cc(/C=C3/C(=O)N(C)C(=O)C(C#N)=C3C)sc12.O=C1C(=Nc2cc3sc4c(c3s2)OC2(CCCCC2)c2c-4sc3cc(N=C4C(=O)C5CC6CC7CCCCC7CC6CC5C4=O)sc23)C(=O)C2CC3CC4CCCCC4CC3CC12.O=C1C(=Nc2cc3sc4c(c3s2)OC2(CCCCC2)c2c-4sc3cc(N=C4C(=O)C5CCCCC5C4=O)sc23)C(=O)C2CCCCC12.O=C1C(=O)c2ccc(C(F)(F)F)cc2/C1=C/c1cc2sc3c(c2s1)OC1(CCCCC1)c1c-3sc2cc(/C=C3\C(=O)C(=O)c4ccc(C(F)(F)F)cc43)sc12.O=C1C(=O)c2ccccc2/C1=C/c1cc2sc3c(c2s1)OC1(CCCCC1)c1c-3sc2cc(/C=C3\C(=O)C(=O)c4ccccc43)sc12.S=C1C(=Nc2cc3sc4c(c3s2)OC2(CCCCC2)c2c-4sc3cc(N=C4C(=S)C5CCCCC5C4=S)sc23)C(=S)C2CCCCC12.

Question 3

What is the InChIKey of 2-[6-[[1,3-bis(sulfanylidene)-3a,4,5,6,7,7a-hexahydroinden-2-ylidene]amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dithione;(5E)-5-[[6-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;2-[6-[(1,3-dioxo-3a,4,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-tetradecahydrocyclopenta[b]anthracen-2-ylidene)amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-tetradecahydrocyclopenta[b]anthracene-1,3-dione;2-[6-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]indene-1,2-dione;(3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione?

Accepted Answer

The InChIKey is IHEVWFURBFTHGE-WAUAJVHGSA-N. The full InChI is InChI=1S/C52H56N2O5S4.C40H20F6O5S4.C38H22O5S4.C36H26N4O5S4.C36H32N2O5S4.C36H32N2OS8/c55-43-32-18-28-14-24-8-2-3-9-25(24)15-29(28)19-33(32)44(56)41(43)53-38-22-36-48(62-38)40-50(60-36)51-47(59-52(40)12-6-1-7-13-52)49-37(61-51)23-39(63-49)54-42-45(57)34-20-30-16-26-10-4-5-11-27(26)17-31(30)21-35(34)46(42)58;41-39(42,43)16-4-6-20-22(10-16)24(31(49)29(20)47)12-18-14-26-34(52-18)28-36(54-26)37-33(51-38(28)8-2-1-3-9-38)35-27(55-37)15-19(53-35)13-25-23-11-17(40(44,45)46)5-7-21(23)30(48)32(25)50;39-29-22-10-4-2-8-20(22)24(31(29)41)14-18-16-26-34(44-18)28-36(46-26)37-33(43-38(28)12-6-1-7-13-38)35-27(47-37)17-19(45-35)15-25-21-9-3-5-11-23(21)30(40)32(25)42;1-16-20(32(41)39(3)34(43)22(16)14-37)10-18-12-24-28(46-18)26-30(48-24)31-27(45-36(26)8-6-5-7-9-36)29-25(49-31)13-19(47-29)11-21-17(2)23(15-38)35(44)40(4)33(21)42;39-27-16-8-2-3-9-17(16)28(40)25(27)37-22-14-20-32(46-22)24-34(44-20)35-31(43-36(24)12-6-1-7-13-36)33-21(45-35)15-23(47-33)38-26-29(41)18-10-4-5-11-19(18)30(26)42;40-28-16-8-2-3-9-17(16)29(41)25(28)37-22-14-20-32(46-22)24-34(44-20)35-27(39-36(24)12-6-1-7-13-36)33-21(45-35)15-23(47-33)38-26-30(42)18-10-4-5-11-19(18)31(26)43/h22-35H,1-21H2;4-7,10-15H,1-3,8-9H2;2-5,8-11,14-17H,1,6-7,12-13H2;10-13H,5-9H2,1-4H3;2*14-19H,1-13H2/b;24-12-,25-13-;24-14-,25-15-;20-10+,21-11+;;.

Question 4

What are the key properties of 2-[6-[[1,3-bis(sulfanylidene)-3a,4,5,6,7,7a-hexahydroinden-2-ylidene]amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dithione;(5E)-5-[[6-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;2-[6-[(1,3-dioxo-3a,4,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-tetradecahydrocyclopenta[b]anthracen-2-ylidene)amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-tetradecahydrocyclopenta[b]anthracene-1,3-dione;2-[6-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]indene-1,2-dione;(3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione?

Accepted Answer

2-[6-[[1,3-bis(sulfanylidene)-3a,4,5,6,7,7a-hexahydroinden-2-ylidene]amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dithione;(5E)-5-[[6-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;2-[6-[(1,3-dioxo-3a,4,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-tetradecahydrocyclopenta[b]anthracen-2-ylidene)amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-tetradecahydrocyclopenta[b]anthracene-1,3-dione;2-[6-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]indene-1,2-dione;(3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione has a molecular weight of 4616.03 g/mol, XLogP of 65.94, 12 rotatable bonds, 0 hydrogen bond donors, and 62 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 2-[6-[[1,3-bis(sulfanylidene)-3a,4,5,6,7,7a-hexahydroinden-2-ylidene]amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dithione;(5E)-5-[[6-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;2-[6-[(1,3-dioxo-3a,4,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-tetradecahydrocyclopenta[b]anthracen-2-ylidene)amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-tetradecahydrocyclopenta[b]anthracene-1,3-dione;2-[6-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]indene-1,2-dione;(3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione is sourced from PubChem (CID 165050325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	2-[6-[[1,3-bis(sulfanylidene)-3a,4,5,6,7,7a-hexahydroinden-2-ylidene]amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dithione;(5E)-5-[[6-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;2-[6-[(1,3-dioxo-3a,4,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-tetradecahydrocyclopenta[b]anthracen-2-ylidene)amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-tetradecahydrocyclopenta[b]anthracene-1,3-dione;2-[6-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]indene-1,2-dione;(3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione
PubChem CID	165050325
Molecular Formula	C238H188F6N10O26S28
Molecular Weight	4616.03 g/mol
Exact Mass	4610.58
IUPAC Name	2-[6-[[1,3-bis(sulfanylidene)-3a,4,5,6,7,7a-hexahydroinden-2-ylidene]amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dithione;(5E)-5-[[6-[(E)-(5-cyano-1,4-dimethyl-2,6-dioxo-3-pyridinylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile;2-[6-[(1,3-dioxo-3a,4,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-tetradecahydrocyclopenta[b]anthracen-2-ylidene)amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,4a,5,5a,6,7,8,9,9a,10,10a,11,11a-tetradecahydrocyclopenta[b]anthracene-1,3-dione;2-[6-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]indene-1,2-dione;(3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione
SMILES	CC1=C(C#N)C(=O)N(C)C(=O)/C1=C/c1cc2sc3c(c2s1)OC1(CCCCC1)c1c-3sc2cc(/C=C3/C(=O)N(C)C(=O)C(C#N)=C3C)sc12.O=C1C(=Nc2cc3sc4c(c3s2)OC2(CCCCC2)c2c-4sc3cc(N=C4C(=O)C5CC6CC7CCCCC7CC6CC5C4=O)sc23)C(=O)C2CC3CC4CCCCC4CC3CC12.O=C1C(=Nc2cc3sc4c(c3s2)OC2(CCCCC2)c2c-4sc3cc(N=C4C(=O)C5CCCCC5C4=O)sc23)C(=O)C2CCCCC12.O=C1C(=O)c2ccc(C(F)(F)F)cc2/C1=C/c1cc2sc3c(c2s1)OC1(CCCCC1)c1c-3sc2cc(/C=C3\C(=O)C(=O)c4ccc(C(F)(F)F)cc43)sc12.O=C1C(=O)c2ccccc2/C1=C/c1cc2sc3c(c2s1)OC1(CCCCC1)c1c-3sc2cc(/C=C3\C(=O)C(=O)c4ccccc43)sc12.S=C1C(=Nc2cc3sc4c(c3s2)OC2(CCCCC2)c2c-4sc3cc(N=C4C(=S)C5CCCCC5C4=S)sc23)C(=S)C2CCCCC12
InChI	InChI=1S/C52H56N2O5S4.C40H20F6O5S4.C38H22O5S4.C36H26N4O5S4.C36H32N2O5S4.C36H32N2OS8/c55-43-32-18-28-14-24-8-2-3-9-25(24)15-29(28)19-33(32)44(56)41(43)53-38-22-36-48(62-38)40-50(60-36)51-47(59-52(40)12-6-1-7-13-52)49-37(61-51)23-39(63-49)54-42-45(57)34-20-30-16-26-10-4-5-11-27(26)17-31(30)21-35(34)46(42)58;41-39(42,43)16-4-6-20-22(10-16)24(31(49)29(20)47)12-18-14-26-34(52-18)28-36(54-26)37-33(51-38(28)8-2-1-3-9-38)35-27(55-37)15-19(53-35)13-25-23-11-17(40(44,45)46)5-7-21(23)30(48)32(25)50;39-29-22-10-4-2-8-20(22)24(31(29)41)14-18-16-26-34(44-18)28-36(46-26)37-33(43-38(28)12-6-1-7-13-38)35-27(47-37)17-19(45-35)15-25-21-9-3-5-11-23(21)30(40)32(25)42;1-16-20(32(41)39(3)34(43)22(16)14-37)10-18-12-24-28(46-18)26-30(48-24)31-27(45-36(26)8-6-5-7-9-36)29-25(49-31)13-19(47-29)11-21-17(2)23(15-38)35(44)40(4)33(21)42;39-27-16-8-2-3-9-17(16)28(40)25(27)37-22-14-20-32(46-22)24-34(44-20)35-31(43-36(24)12-6-1-7-13-36)33-21(45-35)15-23(47-33)38-26-29(41)18-10-4-5-11-19(18)30(26)42;40-28-16-8-2-3-9-17(16)29(41)25(28)37-22-14-20-32(46-22)24-34(44-20)35-27(39-36(24)12-6-1-7-13-36)33-21(45-35)15-23(47-33)38-26-30(42)18-10-4-5-11-19(18)31(26)43/h22-35H,1-21H2;4-7,10-15H,1-3,8-9H2;2-5,8-11,14-17H,1,6-7,12-13H2;10-13H,5-9H2,1-4H3;2*14-19H,1-13H2/b;24-12-,25-13-;24-14-,25-15-;20-10+,21-11+;;
InChIKey	IHEVWFURBFTHGE-WAUAJVHGSA-N
XLogP	65.94
TPSA	525.00 Å²
H-Bond Donors
H-Bond Acceptors	62
Rotatable Bonds	12
Heavy Atoms	308
Complexity	—

Rule	Value
MW ≤ 500	4616.03
LogP ≤ 5	65.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	62

Molecular Properties

Lipinski Rule of Five

Frequently Asked Questions