2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione

C42H24F10N2O4S3 — CID 167051181

IUPAC2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione
SMILESCC(Cn1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c4sc(C=C5C(=O)c6cc(F)c(F)cc6C5=O)cc4n(CC(C)CC(F)(F)F)c3c21)CC(F)(F)F
InChIInChI=1S/C42H24F10N2O4S3/c1-15(11-41(47,48)49)13-53-29-5-17(3-23-33(55)19-7-25(43)26(44)8-20(19)34(23)56)59-37(29)39-31(53)32-40(61-39)38-30(54(32)14-16(2)12-42(50,51)52)6-18(60-38)4-24-35(57)21-9-27(45)28(46)10-22(21)36(24)58/h3-10,15-16H,11-14H2,1-2H3
InChIKeyUXJBAABVNICJCC-UHFFFAOYSA-N
MW906.84 g/mol
LogP12.75
Rot. Bonds8

About 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione

2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione (PubChem CID 167051181) has the molecular formula C42H24F10N2O4S3 and a molecular weight of 906.84 g/mol. Its IUPAC name is 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione.

Molecular Properties

Compound Name2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione
PubChem CID167051181
Molecular FormulaC42H24F10N2O4S3
Molecular Weight906.84 g/mol
Exact Mass906.07
IUPAC Name2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione
SMILESCC(Cn1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c4sc(C=C5C(=O)c6cc(F)c(F)cc6C5=O)cc4n(CC(C)CC(F)(F)F)c3c21)CC(F)(F)F
InChIInChI=1S/C42H24F10N2O4S3/c1-15(11-41(47,48)49)13-53-29-5-17(3-23-33(55)19-7-25(43)26(44)8-20(19)34(23)56)59-37(29)39-31(53)32-40(61-39)38-30(54(32)14-16(2)12-42(50,51)52)6-18(60-38)4-24-35(57)21-9-27(45)28(46)10-22(21)36(24)58/h3-10,15-16H,11-14H2,1-2H3
InChIKeyUXJBAABVNICJCC-UHFFFAOYSA-N
XLogP12.75
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.84
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The IUPAC name of 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione (CID 167051181) is 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione.
What is the SMILES notation for 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The canonical SMILES for 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione is CC(Cn1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c2sc3c4sc(C=C5C(=O)c6cc(F)c(F)cc6C5=O)cc4n(CC(C)CC(F)(F)F)c3c21)CC(F)(F)F.
What is the InChIKey of 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione?
The InChIKey is UXJBAABVNICJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24F10N2O4S3/c1-15(11-41(47,48)49)13-53-29-5-17(3-23-33(55)19-7-25(43)26(44)8-20(19)34(23)56)59-37(29)39-31(53)32-40(61-39)38-30(54(32)14-16(2)12-42(50,51)52)6-18(60-38)4-24-35(57)21-9-27(45)28(46)10-22(21)36(24)58/h3-10,15-16H,11-14H2,1-2H3.
What are the key properties of 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione?
2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione has a molecular weight of 906.84 g/mol, XLogP of 12.75, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[14-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-3,17-bis(4,4,4-trifluoro-2-methylbutyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione is sourced from PubChem (CID 167051181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).