2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione

C43H21F4N3O4S2 — CID 164948447

About 2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione

2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione (PubChem CID 164948447) has the molecular formula C43H21F4N3O4S2 and a molecular weight of 783.78 g/mol. Its IUPAC name is 2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 164948447
• Molecular Formula: C43H21F4N3O4S2
• Molecular Weight: 783.78 g/mol
• Exact Mass: 783.09
• IUPAC Name: 2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
• SMILES: Cn1c(C=C2C(=O)c3cc4cc(F)c(F)cc4cc3C2=O)cc2sc3c4sc5cc(C=C6C(=O)c7cc8cc(F)c(F)cc8cc7C6=O)n(C)c5c4n(C)c3c21
• InChI: InChI=1S/C43H21F4N3O4S2/c1-48-20(12-26-38(51)22-4-16-8-28(44)29(45)9-17(16)5-23(22)39(26)52)14-32-34(48)36-42(55-32)43-37(50(36)3)35-33(56-43)15-21(49(35)2)13-27-40(53)24-6-18-10-30(46)31(47)11-19(18)7-25(24)41(27)54/h4-15H,1-3H3
• InChIKey: ORAWNILEZKFBBK-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 83.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.78
LogP ≤ 5	10.23
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 2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione (CID 164948447) is 2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione is Cn1c(C=C2C(=O)c3cc4cc(F)c(F)cc4cc3C2=O)cc2sc3c4sc5cc(C=C6C(=O)c7cc8cc(F)c(F)cc8cc7C6=O)n(C)c5c4n(C)c3c21.

What is the InChIKey of 2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?

The InChIKey is ORAWNILEZKFBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H21F4N3O4S2/c1-48-20(12-26-38(51)22-4-16-8-28(44)29(45)9-17(16)5-23(22)39(26)52)14-32-34(48)36-42(55-32)43-37(50(36)3)35-33(56-43)15-21(49(35)2)13-27-40(53)24-6-18-10-30(46)31(47)11-19(18)7-25(24)41(27)54/h4-15H,1-3H3.

What are the key properties of 2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?

2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione has a molecular weight of 783.78 g/mol, XLogP of 10.23, 2 rotatable bonds, 0 hydrogen bond donors, and 9 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]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 164948447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).