2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione

C37H15F4NO4S2 — CID 164948463

About 2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione

2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione (PubChem CID 164948463) has the molecular formula C37H15F4NO4S2 and a molecular weight of 677.66 g/mol. Its IUPAC name is 2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 164948463
• Molecular Formula: C37H15F4NO4S2
• Molecular Weight: 677.66 g/mol
• Exact Mass: 677.04
• IUPAC Name: 2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
• SMILES: Cn1c2cc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)sc2c2sc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)cc21
• InChI: InChI=1S/C37H15F4NO4S2/c1-42-30-12-18(10-24-32(43)20-2-14-6-26(38)27(39)7-15(14)3-21(20)33(24)44)47-36(30)37-31(42)13-19(48-37)11-25-34(45)22-4-16-8-28(40)29(41)9-17(16)5-23(22)35(25)46/h2-13H,1H3
• InChIKey: LBUSEFNMBNJZQP-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 73.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.66
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione (CID 164948463) is 2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione is Cn1c2cc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)sc2c2sc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)cc21.

What is the InChIKey of 2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?

The InChIKey is LBUSEFNMBNJZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H15F4NO4S2/c1-42-30-12-18(10-24-32(43)20-2-14-6-26(38)27(39)7-15(14)3-21(20)33(24)44)47-36(30)37-31(42)13-19(48-37)11-25-34(45)22-4-16-8-28(40)29(41)9-17(16)5-23(22)35(25)46/h2-13H,1H3.

What are the key properties of 2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?

2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione has a molecular weight of 677.66 g/mol, XLogP of 9.24, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 164948463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).