2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dithione;2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,2-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione

C220H136F6N6O20S22 — CID 164970547

IUPAC2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dithione;2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,2-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione
SMILESN#Cc1cc2c(cc1C#N)C(=O)C(=CC1=Cc3sc4c(sc5cc(C=C6C(=O)c7cc(C#N)c(C#N)cc7C6=O)sc54)c3C13CCCCC3)C2=O.O=C1C(=CC2=Cc3sc4c(sc5cc(C=C6C(=O)c7ccccc7C6=O)sc54)c3C23CCCCC3)C(=O)c2ccccc21.O=C1C(=NC2=Cc3sc4c(sc5cc(N=C6C(=O)C7CCCCC7C6=O)sc54)c3C23CCCCC3)C(=O)C2CCCCC12.O=C1C(=O)c2cc(C(F)(F)F)ccc2/C1=C/C1=Cc2sc3c(sc4cc(/C=C5\C(=O)C(=O)c6cc(C(F)(F)F)ccc65)sc43)c2C12CCCCC2.O=C1C(=O)c2ccccc2/C1=C/C1=Cc2sc3c(sc4cc(/C=C5\C(=O)C(=O)c6ccccc65)sc43)c2C12CCCCC2.S=C1C(=CC2=Cc3sc4c(sc5cc(C=C6C(=S)c7ccccc7C6=S)sc54)c3C23CCCCC3)C(=S)c2ccccc21
InChIInChI=1S/C40H18N4O4S3.C38H20F6O4S3.2C36H22O4S3.C36H22S7.C34H32N2O4S3/c41-14-18-6-24-25(7-19(18)15-42)34(46)28(33(24)45)10-22-11-30-32(40(22)4-2-1-3-5-40)38-39(50-30)37-31(51-38)13-23(49-37)12-29-35(47)26-8-20(16-43)21(17-44)9-27(26)36(29)48;39-37(40,41)16-4-6-20-22(10-16)29(45)31(47)24(20)12-18-13-26-28(36(18)8-2-1-3-9-36)34-35(50-26)33-27(51-34)15-19(49-33)14-25-21-7-5-17(38(42,43)44)11-23(21)30(46)32(25)48;37-29-22-10-4-2-8-20(22)24(31(29)39)14-18-15-26-28(36(18)12-6-1-7-13-36)34-35(42-26)33-27(43-34)17-19(41-33)16-25-21-9-3-5-11-23(21)30(38)32(25)40;2*37-29-20-8-2-3-9-21(20)30(38)24(29)14-18-15-26-28(36(18)12-6-1-7-13-36)34-35(42-26)33-27(43-34)17-19(41-33)16-25-31(39)22-10-4-5-11-23(22)32(25)40;37-27-16-8-2-3-9-17(16)28(38)25(27)35-22-14-20-24(34(22)12-6-1-7-13-34)32-33(41-20)31-21(42-32)15-23(43-31)36-26-29(39)18-10-4-5-11-19(18)30(26)40/h6-13H,1-5H2;4-7,10-15H,1-3,8-9H2;3*2-5,8-11,14-17H,1,6-7,12-13H2;14-19H,1-13H2/b;24-12-,25-14-;24-14-,25-16-;;;
InChIKeyCQEDUKHHSMGAPZ-FULDZPKHSA-N
MW4002.99 g/mol
LogP57.43
Rot. Bonds12

About 2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dithione;2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,2-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione

2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dithione;2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,2-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione (PubChem CID 164970547) has the molecular formula C220H136F6N6O20S22 and a molecular weight of 4002.99 g/mol. Its IUPAC name is 2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dithione;2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,2-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione.

Molecular Properties

Compound Name2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dithione;2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,2-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione
PubChem CID164970547
Molecular FormulaC220H136F6N6O20S22
Molecular Weight4002.99 g/mol
Exact Mass3998.36
IUPAC Name2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dithione;2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,2-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione
SMILESN#Cc1cc2c(cc1C#N)C(=O)C(=CC1=Cc3sc4c(sc5cc(C=C6C(=O)c7cc(C#N)c(C#N)cc7C6=O)sc54)c3C13CCCCC3)C2=O.O=C1C(=CC2=Cc3sc4c(sc5cc(C=C6C(=O)c7ccccc7C6=O)sc54)c3C23CCCCC3)C(=O)c2ccccc21.O=C1C(=NC2=Cc3sc4c(sc5cc(N=C6C(=O)C7CCCCC7C6=O)sc54)c3C23CCCCC3)C(=O)C2CCCCC12.O=C1C(=O)c2cc(C(F)(F)F)ccc2/C1=C/C1=Cc2sc3c(sc4cc(/C=C5\C(=O)C(=O)c6cc(C(F)(F)F)ccc65)sc43)c2C12CCCCC2.O=C1C(=O)c2ccccc2/C1=C/C1=Cc2sc3c(sc4cc(/C=C5\C(=O)C(=O)c6ccccc65)sc43)c2C12CCCCC2.S=C1C(=CC2=Cc3sc4c(sc5cc(C=C6C(=S)c7ccccc7C6=S)sc54)c3C23CCCCC3)C(=S)c2ccccc21
InChIInChI=1S/C40H18N4O4S3.C38H20F6O4S3.2C36H22O4S3.C36H22S7.C34H32N2O4S3/c41-14-18-6-24-25(7-19(18)15-42)34(46)28(33(24)45)10-22-11-30-32(40(22)4-2-1-3-5-40)38-39(50-30)37-31(51-38)13-23(49-37)12-29-35(47)26-8-20(16-43)21(17-44)9-27(26)36(29)48;39-37(40,41)16-4-6-20-22(10-16)29(45)31(47)24(20)12-18-13-26-28(36(18)8-2-1-3-9-36)34-35(50-26)33-27(51-34)15-19(49-33)14-25-21-7-5-17(38(42,43)44)11-23(21)30(46)32(25)48;37-29-22-10-4-2-8-20(22)24(31(29)39)14-18-15-26-28(36(18)12-6-1-7-13-36)34-35(42-26)33-27(43-34)17-19(41-33)16-25-21-9-3-5-11-23(21)30(38)32(25)40;2*37-29-20-8-2-3-9-21(20)30(38)24(29)14-18-15-26-28(36(18)12-6-1-7-13-36)34-35(42-26)33-27(43-34)17-19(41-33)16-25-31(39)22-10-4-5-11-23(22)32(25)40;37-27-16-8-2-3-9-17(16)28(38)25(27)35-22-14-20-24(34(22)12-6-1-7-13-34)32-33(41-20)31-21(42-32)15-23(43-31)36-26-29(39)18-10-4-5-11-19(18)30(26)40/h6-13H,1-5H2;4-7,10-15H,1-3,8-9H2;3*2-5,8-11,14-17H,1,6-7,12-13H2;14-19H,1-13H2/b;24-12-,25-14-;24-14-,25-16-;;;
InChIKeyCQEDUKHHSMGAPZ-FULDZPKHSA-N
XLogP57.43
TPSA461.28 Ų
H-Bond Donors
H-Bond Acceptors48
Rotatable Bonds12
Heavy Atoms274
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004002.99
LogP ≤ 557.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1048

Analyze 2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dithione;2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,2-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione with MolForge

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What is the IUPAC name of 2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dithione;2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,2-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione?
The IUPAC name of 2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dithione;2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,2-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione (CID 164970547) is 2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dithione;2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,2-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione.
What is the SMILES notation for 2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dithione;2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,2-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione?
The canonical SMILES for 2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dithione;2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,2-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione is N#Cc1cc2c(cc1C#N)C(=O)C(=CC1=Cc3sc4c(sc5cc(C=C6C(=O)c7cc(C#N)c(C#N)cc7C6=O)sc54)c3C13CCCCC3)C2=O.O=C1C(=CC2=Cc3sc4c(sc5cc(C=C6C(=O)c7ccccc7C6=O)sc54)c3C23CCCCC3)C(=O)c2ccccc21.O=C1C(=NC2=Cc3sc4c(sc5cc(N=C6C(=O)C7CCCCC7C6=O)sc54)c3C23CCCCC3)C(=O)C2CCCCC12.O=C1C(=O)c2cc(C(F)(F)F)ccc2/C1=C/C1=Cc2sc3c(sc4cc(/C=C5\C(=O)C(=O)c6cc(C(F)(F)F)ccc65)sc43)c2C12CCCCC2.O=C1C(=O)c2ccccc2/C1=C/C1=Cc2sc3c(sc4cc(/C=C5\C(=O)C(=O)c6ccccc65)sc43)c2C12CCCCC2.S=C1C(=CC2=Cc3sc4c(sc5cc(C=C6C(=S)c7ccccc7C6=S)sc54)c3C23CCCCC3)C(=S)c2ccccc21.
What is the InChIKey of 2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dithione;2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,2-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione?
The InChIKey is CQEDUKHHSMGAPZ-FULDZPKHSA-N. The full InChI is InChI=1S/C40H18N4O4S3.C38H20F6O4S3.2C36H22O4S3.C36H22S7.C34H32N2O4S3/c41-14-18-6-24-25(7-19(18)15-42)34(46)28(33(24)45)10-22-11-30-32(40(22)4-2-1-3-5-40)38-39(50-30)37-31(51-38)13-23(49-37)12-29-35(47)26-8-20(16-43)21(17-44)9-27(26)36(29)48;39-37(40,41)16-4-6-20-22(10-16)29(45)31(47)24(20)12-18-13-26-28(36(18)8-2-1-3-9-36)34-35(50-26)33-27(51-34)15-19(49-33)14-25-21-7-5-17(38(42,43)44)11-23(21)30(46)32(25)48;37-29-22-10-4-2-8-20(22)24(31(29)39)14-18-15-26-28(36(18)12-6-1-7-13-36)34-35(42-26)33-27(43-34)17-19(41-33)16-25-21-9-3-5-11-23(21)30(38)32(25)40;2*37-29-20-8-2-3-9-21(20)30(38)24(29)14-18-15-26-28(36(18)12-6-1-7-13-36)34-35(42-26)33-27(43-34)17-19(41-33)16-25-31(39)22-10-4-5-11-23(22)32(25)40;37-27-16-8-2-3-9-17(16)28(38)25(27)35-22-14-20-24(34(22)12-6-1-7-13-34)32-33(41-20)31-21(42-32)15-23(43-31)36-26-29(39)18-10-4-5-11-19(18)30(26)40/h6-13H,1-5H2;4-7,10-15H,1-3,8-9H2;3*2-5,8-11,14-17H,1,6-7,12-13H2;14-19H,1-13H2/b;24-12-,25-14-;24-14-,25-16-;;;.
What are the key properties of 2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dithione;2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,2-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione?
2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dithione;2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,2-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione has a molecular weight of 4002.99 g/mol, XLogP of 57.43, 12 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dithione;2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,2-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione is sourced from PubChem (CID 164970547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).