(2Z)-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-fluoro-6-methylindene-1,3-dione

C43H27F9N2O4S3 — CID 164987629

About (2Z)-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-fluoro-6-methylindene-1,3-dione

(2Z)-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-fluoro-6-methylindene-1,3-dione (PubChem CID 164987629) has the molecular formula C43H27F9N2O4S3 and a molecular weight of 902.88 g/mol. Its IUPAC name is (2Z)-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-fluoro-6-methylindene-1,3-dione.

Molecular Properties

• Compound Name: (2Z)-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-fluoro-6-methylindene-1,3-dione
• PubChem CID: 164987629
• Molecular Formula: C43H27F9N2O4S3
• Molecular Weight: 902.88 g/mol
• Exact Mass: 902.10
• IUPAC Name: (2Z)-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-fluoro-6-methylindene-1,3-dione
• SMILES: Cc1cc2c(cc1F)C(=O)/C(=C\c1cc3c(s1)c1sc4c5sc(C=C6C(=O)c7cc(F)c(F)cc7C6=O)cc5n(CC(C)CC(F)(F)F)c4c1n3CC(C)CC(F)(F)F)C2=O
• InChI: InChI=1S/C43H27F9N2O4S3/c1-16(12-42(47,48)49)14-53-30-7-19(5-25-34(55)21-4-18(3)27(44)9-22(21)35(25)56)59-38(30)40-32(53)33-41(61-40)39-31(54(33)15-17(2)13-43(50,51)52)8-20(60-39)6-26-36(57)23-10-28(45)29(46)11-24(23)37(26)58/h4-11,16-17H,12-15H2,1-3H3/b25-5-
• InChIKey: WFYQLLVMXUYBCP-FISMNSNESA-N
• XLogP: 12.91
• TPSA: 78.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.88
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 (2Z)-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-fluoro-6-methylindene-1,3-dione?

The IUPAC name of (2Z)-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-fluoro-6-methylindene-1,3-dione (CID 164987629) is (2Z)-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-fluoro-6-methylindene-1,3-dione.

What is the SMILES notation for (2Z)-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-fluoro-6-methylindene-1,3-dione?

The canonical SMILES for (2Z)-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-fluoro-6-methylindene-1,3-dione is Cc1cc2c(cc1F)C(=O)/C(=C\c1cc3c(s1)c1sc4c5sc(C=C6C(=O)c7cc(F)c(F)cc7C6=O)cc5n(CC(C)CC(F)(F)F)c4c1n3CC(C)CC(F)(F)F)C2=O.

What is the InChIKey of (2Z)-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-fluoro-6-methylindene-1,3-dione?

The InChIKey is WFYQLLVMXUYBCP-FISMNSNESA-N. The full InChI is InChI=1S/C43H27F9N2O4S3/c1-16(12-42(47,48)49)14-53-30-7-19(5-25-34(55)21-4-18(3)27(44)9-22(21)35(25)56)59-38(30)40-32(53)33-41(61-40)39-31(54(33)15-17(2)13-43(50,51)52)8-20(60-39)6-26-36(57)23-10-28(45)29(46)11-24(23)37(26)58/h4-11,16-17H,12-15H2,1-3H3/b25-5-.

What are the key properties of (2Z)-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-fluoro-6-methylindene-1,3-dione?

(2Z)-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-fluoro-6-methylindene-1,3-dione has a molecular weight of 902.88 g/mol, XLogP of 12.91, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-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-fluoro-6-methylindene-1,3-dione is sourced from PubChem (CID 164987629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).