2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[10-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[10-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[10-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione

C222H138F8N6O24S12 — CID 165064104

IUPAC2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[10-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[10-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[10-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cc3c(s2)-c2sc(C=C4C(=O)c5cc6cc(F)c(F)cc6cc5C4=O)cc2C32CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21.O=C1C(=Cc2cc3c(s2)-c2sc(C=C4C(=O)c5cc6ccccc6cc5C4=O)cc2C32CCCCC2)C(=O)c2cc3ccccc3cc21.O=C1C(=Cc2cc3c(s2)-c2sc(C=C4C(=O)c5ccccc5C4=O)cc2C32CCCCC2)C(=O)c2ccccc21.O=C1C(=Nc2cc3c(s2)-c2sc(N=C4C(=O)C5CCCCC5C4=O)cc2C32CCCCC2)C(=O)C2CCCCC12.O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2c(s1)-c1sc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)cc1C21CCCCC1.[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1cc3c(s1)-c1sc(C=C4C(=O)c5cc(C#N)c(C#N)cc5C4=O)cc1C31CCCCC1)C2=O
InChIInChI=1S/C42H22F4O4S2.C42H26O4S2.C38H18N4O4S2.C34H18F4O4S2.C34H22O4S2.C32H32N2O4S2/c43-32-10-18-6-24-25(7-19(18)11-33(32)44)37(48)28(36(24)47)14-22-16-30-40(51-22)41-31(42(30)4-2-1-3-5-42)17-23(52-41)15-29-38(49)26-8-20-12-34(45)35(46)13-21(20)9-27(26)39(29)50;43-36-28-14-22-8-2-3-9-23(22)15-29(28)37(44)32(36)18-26-20-34-40(47-26)41-35(42(34)12-6-1-7-13-42)21-27(48-41)19-33-38(45)30-16-24-10-4-5-11-25(24)17-31(30)39(33)46;1-41-30-14-24-25(15-31(30)42-2)35(46)27(34(24)45)11-21-13-29-37(48-21)36-28(38(29)6-4-3-5-7-38)12-20(47-36)10-26-32(43)22-8-18(16-39)19(17-40)9-23(22)33(26)44;35-14-6-18-20(28(39)30(41)26(18)24(37)8-14)10-16-12-22-32(43-16)33-23(34(22)4-2-1-3-5-34)13-17(44-33)11-21-19-7-15(36)9-25(38)27(19)31(42)29(21)40;35-28-20-8-2-3-9-21(20)29(36)24(28)14-18-16-26-32(39-18)33-27(34(26)12-6-1-7-13-34)17-19(40-33)15-25-30(37)22-10-4-5-11-23(22)31(25)38;35-26-16-8-2-3-9-17(16)27(36)24(26)33-22-14-20-30(39-22)31-21(32(20)12-6-1-7-13-32)15-23(40-31)34-25-28(37)18-10-4-5-11-19(18)29(25)38/h6-17H,1-5H2;2-5,8-11,14-21H,1,6-7,12-13H2;8-15H,3-7H2;6-13H,1-5H2;2-5,8-11,14-17H,1,6-7,12-13H2;14-19H,1-13H2/b;;;20-10-,21-11-;;
InChIKeyHPTDWWUYKRKUIX-XVKMYHLXSA-N
MW3810.35 g/mol
LogP53.19
Rot. Bonds12

About 2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[10-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[10-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[10-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione

2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[10-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[10-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[10-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione (PubChem CID 165064104) has the molecular formula C222H138F8N6O24S12 and a molecular weight of 3810.35 g/mol. Its IUPAC name is 2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[10-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[10-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[10-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[10-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[10-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[10-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione
PubChem CID165064104
Molecular FormulaC222H138F8N6O24S12
Molecular Weight3810.35 g/mol
Exact Mass3806.63
IUPAC Name2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[10-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[10-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[10-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cc3c(s2)-c2sc(C=C4C(=O)c5cc6cc(F)c(F)cc6cc5C4=O)cc2C32CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21.O=C1C(=Cc2cc3c(s2)-c2sc(C=C4C(=O)c5cc6ccccc6cc5C4=O)cc2C32CCCCC2)C(=O)c2cc3ccccc3cc21.O=C1C(=Cc2cc3c(s2)-c2sc(C=C4C(=O)c5ccccc5C4=O)cc2C32CCCCC2)C(=O)c2ccccc21.O=C1C(=Nc2cc3c(s2)-c2sc(N=C4C(=O)C5CCCCC5C4=O)cc2C32CCCCC2)C(=O)C2CCCCC12.O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2c(s1)-c1sc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)cc1C21CCCCC1.[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1cc3c(s1)-c1sc(C=C4C(=O)c5cc(C#N)c(C#N)cc5C4=O)cc1C31CCCCC1)C2=O
InChIInChI=1S/C42H22F4O4S2.C42H26O4S2.C38H18N4O4S2.C34H18F4O4S2.C34H22O4S2.C32H32N2O4S2/c43-32-10-18-6-24-25(7-19(18)11-33(32)44)37(48)28(36(24)47)14-22-16-30-40(51-22)41-31(42(30)4-2-1-3-5-42)17-23(52-41)15-29-38(49)26-8-20-12-34(45)35(46)13-21(20)9-27(26)39(29)50;43-36-28-14-22-8-2-3-9-23(22)15-29(28)37(44)32(36)18-26-20-34-40(47-26)41-35(42(34)12-6-1-7-13-42)21-27(48-41)19-33-38(45)30-16-24-10-4-5-11-25(24)17-31(30)39(33)46;1-41-30-14-24-25(15-31(30)42-2)35(46)27(34(24)45)11-21-13-29-37(48-21)36-28(38(29)6-4-3-5-7-38)12-20(47-36)10-26-32(43)22-8-18(16-39)19(17-40)9-23(22)33(26)44;35-14-6-18-20(28(39)30(41)26(18)24(37)8-14)10-16-12-22-32(43-16)33-23(34(22)4-2-1-3-5-34)13-17(44-33)11-21-19-7-15(36)9-25(38)27(19)31(42)29(21)40;35-28-20-8-2-3-9-21(20)29(36)24(28)14-18-16-26-32(39-18)33-27(34(26)12-6-1-7-13-34)17-19(40-33)15-25-30(37)22-10-4-5-11-23(22)31(25)38;35-26-16-8-2-3-9-17(16)27(36)24(26)33-22-14-20-30(39-22)31-21(32(20)12-6-1-7-13-32)15-23(40-31)34-25-28(37)18-10-4-5-11-19(18)29(25)38/h6-17H,1-5H2;2-5,8-11,14-21H,1,6-7,12-13H2;8-15H,3-7H2;6-13H,1-5H2;2-5,8-11,14-17H,1,6-7,12-13H2;14-19H,1-13H2/b;;;20-10-,21-11-;;
InChIKeyHPTDWWUYKRKUIX-XVKMYHLXSA-N
XLogP53.19
TPSA490.70 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds12
Heavy Atoms272
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003810.35
LogP ≤ 553.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Analyze 2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[10-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[10-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[10-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[10-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[10-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[10-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[10-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[10-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[10-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione (CID 165064104) is 2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[10-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[10-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[10-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[10-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[10-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[10-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[10-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[10-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[10-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione is O=C1C(=Cc2cc3c(s2)-c2sc(C=C4C(=O)c5cc6cc(F)c(F)cc6cc5C4=O)cc2C32CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21.O=C1C(=Cc2cc3c(s2)-c2sc(C=C4C(=O)c5cc6ccccc6cc5C4=O)cc2C32CCCCC2)C(=O)c2cc3ccccc3cc21.O=C1C(=Cc2cc3c(s2)-c2sc(C=C4C(=O)c5ccccc5C4=O)cc2C32CCCCC2)C(=O)c2ccccc21.O=C1C(=Nc2cc3c(s2)-c2sc(N=C4C(=O)C5CCCCC5C4=O)cc2C32CCCCC2)C(=O)C2CCCCC12.O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2c(s1)-c1sc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)cc1C21CCCCC1.[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1cc3c(s1)-c1sc(C=C4C(=O)c5cc(C#N)c(C#N)cc5C4=O)cc1C31CCCCC1)C2=O.
What is the InChIKey of 2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[10-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[10-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[10-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione?
The InChIKey is HPTDWWUYKRKUIX-XVKMYHLXSA-N. The full InChI is InChI=1S/C42H22F4O4S2.C42H26O4S2.C38H18N4O4S2.C34H18F4O4S2.C34H22O4S2.C32H32N2O4S2/c43-32-10-18-6-24-25(7-19(18)11-33(32)44)37(48)28(36(24)47)14-22-16-30-40(51-22)41-31(42(30)4-2-1-3-5-42)17-23(52-41)15-29-38(49)26-8-20-12-34(45)35(46)13-21(20)9-27(26)39(29)50;43-36-28-14-22-8-2-3-9-23(22)15-29(28)37(44)32(36)18-26-20-34-40(47-26)41-35(42(34)12-6-1-7-13-42)21-27(48-41)19-33-38(45)30-16-24-10-4-5-11-25(24)17-31(30)39(33)46;1-41-30-14-24-25(15-31(30)42-2)35(46)27(34(24)45)11-21-13-29-37(48-21)36-28(38(29)6-4-3-5-7-38)12-20(47-36)10-26-32(43)22-8-18(16-39)19(17-40)9-23(22)33(26)44;35-14-6-18-20(28(39)30(41)26(18)24(37)8-14)10-16-12-22-32(43-16)33-23(34(22)4-2-1-3-5-34)13-17(44-33)11-21-19-7-15(36)9-25(38)27(19)31(42)29(21)40;35-28-20-8-2-3-9-21(20)29(36)24(28)14-18-16-26-32(39-18)33-27(34(26)12-6-1-7-13-34)17-19(40-33)15-25-30(37)22-10-4-5-11-23(22)31(25)38;35-26-16-8-2-3-9-17(16)27(36)24(26)33-22-14-20-30(39-22)31-21(32(20)12-6-1-7-13-32)15-23(40-31)34-25-28(37)18-10-4-5-11-19(18)29(25)38/h6-17H,1-5H2;2-5,8-11,14-21H,1,6-7,12-13H2;8-15H,3-7H2;6-13H,1-5H2;2-5,8-11,14-17H,1,6-7,12-13H2;14-19H,1-13H2/b;;;20-10-,21-11-;;.
What are the key properties of 2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[10-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[10-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[10-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione?
2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[10-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[10-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[10-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione has a molecular weight of 3810.35 g/mol, XLogP of 53.19, 12 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[10-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[10-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[10-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 165064104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).