2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[14-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]indene-1,2-dione

C128H44F8N24O16S8 — CID 165005845

IUPAC2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[14-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]indene-1,2-dione
SMILESCn1nc2c(n1)c1nc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)sc1c1sc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)nc21.Cn1nc2c(n1)c1nc(/C=C3\C(=O)C(=O)c4ccccc43)sc1c1sc(/C=C3\C(=O)C(=O)c4ccccc43)nc21.Cn1nc2c(n1)c1nc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)sc1c1sc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)nc21.[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1nc3c4nn(C)nc4c4nc(C=C5C(=O)c6cc(C#N)c(C#N)cc6C5=O)sc4c3s1)C2=O
InChIInChI=1S/C37H13F4N5O4S2.C33H9N9O4S2.C29H9F4N5O4S2.C29H13N5O4S2/c1-46-44-28-29(45-46)31-37(52-27(43-31)11-21-34(49)18-4-14-8-24(40)25(41)9-15(14)5-19(18)35(21)50)36-30(28)42-26(51-36)10-20-32(47)16-2-12-6-22(38)23(39)7-13(12)3-17(16)33(20)48;1-36-20-6-16-17(7-21(20)37-2)31(46)19(30(16)45)9-23-39-27-25-24(40-42(3)41-25)26-32(33(27)48-23)47-22(38-26)8-18-28(43)14-4-12(10-34)13(11-35)5-15(14)29(18)44;1-38-36-20-21(37-38)23-29(44-17(35-23)7-13-11-3-9(31)5-15(33)19(11)27(42)25(13)40)28-22(20)34-16(43-28)6-12-10-2-8(30)4-14(32)18(10)26(41)24(12)39;1-34-32-20-21(33-34)23-29(40-19(31-23)11-17-13-7-3-5-9-15(13)25(36)27(17)38)28-22(20)30-18(39-28)10-16-12-6-2-4-8-14(12)24(35)26(16)37/h2-11H,1H3;4-9H,3H3;2-7H,1H3;2-11H,1H3/b;;12-6-,13-7-;16-10-,17-11-
InChIKeyIYHMWPXCMLRXAR-POOHCMPGSA-N
MW2582.43 g/mol
LogP24.09
Rot. Bonds8

About 2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[14-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]indene-1,2-dione

2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[14-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]indene-1,2-dione (PubChem CID 165005845) has the molecular formula C128H44F8N24O16S8 and a molecular weight of 2582.43 g/mol. Its IUPAC name is 2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[14-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]indene-1,2-dione.

Molecular Properties

Compound Name2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[14-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]indene-1,2-dione
PubChem CID165005845
Molecular FormulaC128H44F8N24O16S8
Molecular Weight2582.43 g/mol
Exact Mass2580.10
IUPAC Name2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[14-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]indene-1,2-dione
SMILESCn1nc2c(n1)c1nc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)sc1c1sc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)nc21.Cn1nc2c(n1)c1nc(/C=C3\C(=O)C(=O)c4ccccc43)sc1c1sc(/C=C3\C(=O)C(=O)c4ccccc43)nc21.Cn1nc2c(n1)c1nc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)sc1c1sc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)nc21.[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1nc3c4nn(C)nc4c4nc(C=C5C(=O)c6cc(C#N)c(C#N)cc6C5=O)sc4c3s1)C2=O
InChIInChI=1S/C37H13F4N5O4S2.C33H9N9O4S2.C29H9F4N5O4S2.C29H13N5O4S2/c1-46-44-28-29(45-46)31-37(52-27(43-31)11-21-34(49)18-4-14-8-24(40)25(41)9-15(14)5-19(18)35(21)50)36-30(28)42-26(51-36)10-20-32(47)16-2-12-6-22(38)23(39)7-13(12)3-17(16)33(20)48;1-36-20-6-16-17(7-21(20)37-2)31(46)19(30(16)45)9-23-39-27-25-24(40-42(3)41-25)26-32(33(27)48-23)47-22(38-26)8-18-28(43)14-4-12(10-34)13(11-35)5-15(14)29(18)44;1-38-36-20-21(37-38)23-29(44-17(35-23)7-13-11-3-9(31)5-15(33)19(11)27(42)25(13)40)28-22(20)34-16(43-28)6-12-10-2-8(30)4-14(32)18(10)26(41)24(12)39;1-34-32-20-21(33-34)23-29(40-19(31-23)11-17-13-7-3-5-9-15(13)25(36)27(17)38)28-22(20)30-18(39-28)10-16-12-6-2-4-8-14(12)24(35)26(16)37/h2-11H,1H3;4-9H,3H3;2-7H,1H3;2-11H,1H3/b;;12-6-,13-7-;16-10-,17-11-
InChIKeyIYHMWPXCMLRXAR-POOHCMPGSA-N
XLogP24.09
TPSA555.38 Ų
H-Bond Donors
H-Bond Acceptors46
Rotatable Bonds8
Heavy Atoms184
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002582.43
LogP ≤ 524.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[14-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]indene-1,2-dione with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[14-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]indene-1,2-dione?
The IUPAC name of 2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[14-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]indene-1,2-dione (CID 165005845) is 2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[14-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]indene-1,2-dione.
What is the SMILES notation for 2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[14-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]indene-1,2-dione?
The canonical SMILES for 2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[14-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]indene-1,2-dione is Cn1nc2c(n1)c1nc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)sc1c1sc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)nc21.Cn1nc2c(n1)c1nc(/C=C3\C(=O)C(=O)c4ccccc43)sc1c1sc(/C=C3\C(=O)C(=O)c4ccccc43)nc21.Cn1nc2c(n1)c1nc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)sc1c1sc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)nc21.[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1nc3c4nn(C)nc4c4nc(C=C5C(=O)c6cc(C#N)c(C#N)cc6C5=O)sc4c3s1)C2=O.
What is the InChIKey of 2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[14-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]indene-1,2-dione?
The InChIKey is IYHMWPXCMLRXAR-POOHCMPGSA-N. The full InChI is InChI=1S/C37H13F4N5O4S2.C33H9N9O4S2.C29H9F4N5O4S2.C29H13N5O4S2/c1-46-44-28-29(45-46)31-37(52-27(43-31)11-21-34(49)18-4-14-8-24(40)25(41)9-15(14)5-19(18)35(21)50)36-30(28)42-26(51-36)10-20-32(47)16-2-12-6-22(38)23(39)7-13(12)3-17(16)33(20)48;1-36-20-6-16-17(7-21(20)37-2)31(46)19(30(16)45)9-23-39-27-25-24(40-42(3)41-25)26-32(33(27)48-23)47-22(38-26)8-18-28(43)14-4-12(10-34)13(11-35)5-15(14)29(18)44;1-38-36-20-21(37-38)23-29(44-17(35-23)7-13-11-3-9(31)5-15(33)19(11)27(42)25(13)40)28-22(20)34-16(43-28)6-12-10-2-8(30)4-14(32)18(10)26(41)24(12)39;1-34-32-20-21(33-34)23-29(40-19(31-23)11-17-13-7-3-5-9-15(13)25(36)27(17)38)28-22(20)30-18(39-28)10-16-12-6-2-4-8-14(12)24(35)26(16)37/h2-11H,1H3;4-9H,3H3;2-7H,1H3;2-11H,1H3/b;;12-6-,13-7-;16-10-,17-11-.
What are the key properties of 2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[14-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]indene-1,2-dione?
2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[14-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]indene-1,2-dione has a molecular weight of 2582.43 g/mol, XLogP of 24.09, 8 rotatable bonds, 0 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[14-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;(3Z)-3-[[14-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-4-methyl-10,13-dithia-3,4,5,8,15-pentazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaen-9-yl]methylidene]indene-1,2-dione is sourced from PubChem (CID 165005845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).