2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione
C185H147F6N13O10S5 — CID 158902893
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cnc3c(n2)C(C)(C)c2cc(C=C4C(=O)c5cc(F)c(F)cc5C4=O)sc2-3)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ncc3c(n2)C(C)(C)c2cc(C=C4C(=O)c5cc(F)c(F)cc5C4=O)sc2-3)cc1.CC1(C)c2cc(N(c3ccccc3)c3ccccc3)cnc2-c2sc(C=C3C(=O)c4ccccc4C3=O)cc21.CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ncc2-c2sc(C=C3C(=O)c4ccccc4C3=O)cc21.Cc1ccc(N(c2ccc(C)cc2)c2cnc3c(n2)C(C)(C)c2cc(C=C4C(=O)c5cc(F)c(F)cc5C4=O)sc2-3)cc1
InChIInChI=1S/2C41H37F2N3O2S.C35H25F2N3O2S.2C34H24N2O2S/c1-39(2,3)22-9-13-24(14-10-22)46(25-15-11-23(12-16-25)40(4,5)6)38-44-21-30-36-31(41(7,8)37(30)45-38)18-26(49-36)17-29-34(47)27-19-32(42)33(43)20-28(27)35(29)48;1-39(2,3)22-9-13-24(14-10-22)46(25-15-11-23(12-16-25)40(4,5)6)33-21-44-34-37-30(41(7,8)38(34)45-33)18-26(49-37)17-29-35(47)27-19-31(42)32(43)20-28(27)36(29)48;1-18-5-9-20(10-6-18)40(21-11-7-19(2)8-12-21)29-17-38-30-33-26(35(3,4)34(30)39-29)14-22(43-33)13-25-31(41)23-15-27(36)28(37)16-24(23)32(25)42;1-34(2)28-17-23(36(21-11-5-3-6-12-21)22-13-7-4-8-14-22)20-35-30(28)33-29(34)19-24(39-33)18-27-31(37)25-15-9-10-16-26(25)32(27)38;1-34(2)28-19-30(36(21-11-5-3-6-12-21)22-13-7-4-8-14-22)35-20-27(28)33-29(34)18-23(39-33)17-26-31(37)24-15-9-10-16-25(24)32(26)38/h2*9-21H,1-8H3;5-17H,1-4H3;2*3-20H,1-2H3
InChIKeyJFRCVKGMVMTKNS-UHFFFAOYSA-N
MW2986.61 g/mol
LogP46.74
Rot. Bonds20
About 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione
2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione (PubChem CID 158902893) has the molecular formula C185H147F6N13O10S5 and a molecular weight of 2986.61 g/mol. Its IUPAC name is 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione.
Molecular Properties
| Compound Name | 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione |
|---|---|
| PubChem CID | 158902893 |
| Molecular Formula | C185H147F6N13O10S5 |
| Molecular Weight | 2986.61 g/mol |
| Exact Mass | 2983.99 |
| IUPAC Name | 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione |
| SMILES | CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cnc3c(n2)C(C)(C)c2cc(C=C4C(=O)c5cc(F)c(F)cc5C4=O)sc2-3)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ncc3c(n2)C(C)(C)c2cc(C=C4C(=O)c5cc(F)c(F)cc5C4=O)sc2-3)cc1.CC1(C)c2cc(N(c3ccccc3)c3ccccc3)cnc2-c2sc(C=C3C(=O)c4ccccc4C3=O)cc21.CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ncc2-c2sc(C=C3C(=O)c4ccccc4C3=O)cc21.Cc1ccc(N(c2ccc(C)cc2)c2cnc3c(n2)C(C)(C)c2cc(C=C4C(=O)c5cc(F)c(F)cc5C4=O)sc2-3)cc1 |
| InChI | InChI=1S/2C41H37F2N3O2S.C35H25F2N3O2S.2C34H24N2O2S/c1-39(2,3)22-9-13-24(14-10-22)46(25-15-11-23(12-16-25)40(4,5)6)38-44-21-30-36-31(41(7,8)37(30)45-38)18-26(49-36)17-29-34(47)27-19-32(42)33(43)20-28(27)35(29)48;1-39(2,3)22-9-13-24(14-10-22)46(25-15-11-23(12-16-25)40(4,5)6)33-21-44-34-37-30(41(7,8)38(34)45-33)18-26(49-37)17-29-35(47)27-19-31(42)32(43)20-28(27)36(29)48;1-18-5-9-20(10-6-18)40(21-11-7-19(2)8-12-21)29-17-38-30-33-26(35(3,4)34(30)39-29)14-22(43-33)13-25-31(41)23-15-27(36)28(37)16-24(23)32(25)42;1-34(2)28-17-23(36(21-11-5-3-6-12-21)22-13-7-4-8-14-22)20-35-30(28)33-29(34)19-24(39-33)18-27-31(37)25-15-9-10-16-26(25)32(27)38;1-34(2)28-19-30(36(21-11-5-3-6-12-21)22-13-7-4-8-14-22)35-20-27(28)33-29(34)18-23(39-33)17-26-31(37)24-15-9-10-16-25(24)32(26)38/h2*9-21H,1-8H3;5-17H,1-4H3;2*3-20H,1-2H3 |
| InChIKey | JFRCVKGMVMTKNS-UHFFFAOYSA-N |
| XLogP | 46.74 |
| TPSA | 290.02 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 219 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2986.61 |
| LogP ≤ 5 | 46.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 28 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione (CID 158902893) is 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cnc3c(n2)C(C)(C)c2cc(C=C4C(=O)c5cc(F)c(F)cc5C4=O)sc2-3)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ncc3c(n2)C(C)(C)c2cc(C=C4C(=O)c5cc(F)c(F)cc5C4=O)sc2-3)cc1.CC1(C)c2cc(N(c3ccccc3)c3ccccc3)cnc2-c2sc(C=C3C(=O)c4ccccc4C3=O)cc21.CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ncc2-c2sc(C=C3C(=O)c4ccccc4C3=O)cc21.Cc1ccc(N(c2ccc(C)cc2)c2cnc3c(n2)C(C)(C)c2cc(C=C4C(=O)c5cc(F)c(F)cc5C4=O)sc2-3)cc1.
What is the InChIKey of 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione?
The InChIKey is JFRCVKGMVMTKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C41H37F2N3O2S.C35H25F2N3O2S.2C34H24N2O2S/c1-39(2,3)22-9-13-24(14-10-22)46(25-15-11-23(12-16-25)40(4,5)6)38-44-21-30-36-31(41(7,8)37(30)45-38)18-26(49-36)17-29-34(47)27-19-32(42)33(43)20-28(27)35(29)48;1-39(2,3)22-9-13-24(14-10-22)46(25-15-11-23(12-16-25)40(4,5)6)33-21-44-34-37-30(41(7,8)38(34)45-33)18-26(49-37)17-29-35(47)27-19-31(42)32(43)20-28(27)36(29)48;1-18-5-9-20(10-6-18)40(21-11-7-19(2)8-12-21)29-17-38-30-33-26(35(3,4)34(30)39-29)14-22(43-33)13-25-31(41)23-15-27(36)28(37)16-24(23)32(25)42;1-34(2)28-17-23(36(21-11-5-3-6-12-21)22-13-7-4-8-14-22)20-35-30(28)33-29(34)19-24(39-33)18-27-31(37)25-15-9-10-16-26(25)32(27)38;1-34(2)28-19-30(36(21-11-5-3-6-12-21)22-13-7-4-8-14-22)35-20-27(28)33-29(34)18-23(39-33)17-26-31(37)24-15-9-10-16-25(24)32(26)38/h2*9-21H,1-8H3;5-17H,1-4H3;2*3-20H,1-2H3.
What are the key properties of 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione?
2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione has a molecular weight of 2986.61 g/mol, XLogP of 46.74, 20 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9,12-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 158902893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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- PubChem CID 158902893 — identifiers, structure, computed properties (public domain)
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