2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione

C41H18F4O4S3 — CID 164971376

About 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione

2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione (PubChem CID 164971376) has the molecular formula C41H18F4O4S3 and a molecular weight of 746.78 g/mol. Its IUPAC name is 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-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]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 164971376
• Molecular Formula: C41H18F4O4S3
• Molecular Weight: 746.78 g/mol
• Exact Mass: 746.03
• IUPAC Name: 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
• SMILES: CC1(C)c2cc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)sc2-c2sc3cc(C=C4C(=O)c5cc6cc(F)c(F)cc6cc5C4=O)sc3c21
• InChI: InChI=1S/C41H18F4O4S3/c1-41(2)27-13-19(11-25-34(46)21-3-15-7-28(42)29(43)8-16(15)4-22(21)35(25)47)50-38(27)40-33(41)39-32(52-40)14-20(51-39)12-26-36(48)23-5-17-9-30(44)31(45)10-18(17)6-24(23)37(26)49/h3-14H,1-2H3
• InChIKey: JOMZAYSZWXETSY-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 68.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.78
LogP ≤ 5	11.12
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-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-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]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione (CID 164971376) is 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-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]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-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]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione is CC1(C)c2cc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)sc2-c2sc3cc(C=C4C(=O)c5cc6cc(F)c(F)cc6cc5C4=O)sc3c21.

What is the InChIKey of 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?

The InChIKey is JOMZAYSZWXETSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H18F4O4S3/c1-41(2)27-13-19(11-25-34(46)21-3-15-7-28(42)29(43)8-16(15)4-22(21)35(25)47)50-38(27)40-33(41)39-32(52-40)14-20(51-39)12-26-36(48)23-5-17-9-30(44)31(45)10-18(17)6-24(23)37(26)49/h3-14H,1-2H3.

What are the key properties of 2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione?

2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione has a molecular weight of 746.78 g/mol, XLogP of 11.12, 2 rotatable bonds, 0 hydrogen bond donors, and 7 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]-14,14-dimethyl-3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 164971376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).