2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione

C37H16F4N2O5S2 — CID 165068906

About 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione

2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione (PubChem CID 165068906) has the molecular formula C37H16F4N2O5S2 and a molecular weight of 708.67 g/mol. Its IUPAC name is 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 165068906
• Molecular Formula: C37H16F4N2O5S2
• Molecular Weight: 708.67 g/mol
• Exact Mass: 708.04
• IUPAC Name: 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
• SMILES: CC1(C)Oc2nc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)sc2-c2sc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)nc21
• InChI: InChI=1S/C37H16F4N2O5S2/c1-37(2)35-33(49-27(42-35)11-21-29(44)17-3-13-7-23(38)24(39)8-14(13)4-18(17)30(21)45)34-36(48-37)43-28(50-34)12-22-31(46)19-5-15-9-25(40)26(41)10-16(15)6-20(19)32(22)47/h3-12H,1-2H3
• InChIKey: YTERIMVNCQSQLK-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 103.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.67
LogP ≤ 5	8.68
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-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione (CID 165068906) is 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione is CC1(C)Oc2nc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)sc2-c2sc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)nc21.

What is the InChIKey of 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?

The InChIKey is YTERIMVNCQSQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H16F4N2O5S2/c1-37(2)35-33(49-27(42-35)11-21-29(44)17-3-13-7-23(38)24(39)8-14(13)4-18(17)30(21)45)34-36(48-37)43-28(50-34)12-22-31(46)19-5-15-9-25(40)26(41)10-16(15)6-20(19)32(22)47/h3-12H,1-2H3.

What are the key properties of 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?

2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione has a molecular weight of 708.67 g/mol, XLogP of 8.68, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-8,8-dimethyl-7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 165068906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).