2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione

C34H22F2N2O2S — CID 138500693

About 2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione

2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione (PubChem CID 138500693) has the molecular formula C34H22F2N2O2S and a molecular weight of 560.63 g/mol. Its IUPAC name is 2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione
• PubChem CID: 138500693
• Molecular Formula: C34H22F2N2O2S
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.14
• IUPAC Name: 2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione
• SMILES: CC1(C)c2cc(N(c3ccccc3)c3ccccc3)cnc2-c2sc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)cc21
• InChI: InChI=1S/C34H22F2N2O2S/c1-34(2)26-13-21(38(19-9-5-3-6-10-19)20-11-7-4-8-12-20)18-37-30(26)33-27(34)15-22(41-33)14-25-31(39)23-16-28(35)29(36)17-24(23)32(25)40/h3-18H,1-2H3
• InChIKey: DHNATQFZEWIXBA-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 50.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione?

The IUPAC name of 2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione (CID 138500693) is 2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione.

What is the SMILES notation for 2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione?

The canonical SMILES for 2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione is CC1(C)c2cc(N(c3ccccc3)c3ccccc3)cnc2-c2sc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)cc21.

What is the InChIKey of 2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione?

The InChIKey is DHNATQFZEWIXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22F2N2O2S/c1-34(2)26-13-21(38(19-9-5-3-6-10-19)20-11-7-4-8-12-20)18-37-30(26)33-27(34)15-22(41-33)14-25-31(39)23-16-28(35)29(36)17-24(23)32(25)40/h3-18H,1-2H3.

What are the key properties of 2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione?

2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione has a molecular weight of 560.63 g/mol, XLogP of 8.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione is sourced from PubChem (CID 138500693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).