2-[4-[(5,6-difluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]imino-5,6-difluoro-3a,4,5,6,7,7a-hexahydroindene-1,3-dione

C34H28F4N2O4S3 — CID 174005403

About 2-[4-[(5,6-difluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]imino-5,6-difluoro-3a,4,5,6,7,7a-hexahydroindene-1,3-dione

2-[4-[(5,6-difluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]imino-5,6-difluoro-3a,4,5,6,7,7a-hexahydroindene-1,3-dione (PubChem CID 174005403) has the molecular formula C34H28F4N2O4S3 and a molecular weight of 700.80 g/mol. Its IUPAC name is 2-[4-[(5,6-difluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]imino-5,6-difluoro-3a,4,5,6,7,7a-hexahydroindene-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[(5,6-difluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]imino-5,6-difluoro-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
• PubChem CID: 174005403
• Molecular Formula: C34H28F4N2O4S3
• Molecular Weight: 700.80 g/mol
• Exact Mass: 700.11
• IUPAC Name: 2-[4-[(5,6-difluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]imino-5,6-difluoro-3a,4,5,6,7,7a-hexahydroindene-1,3-dione
• SMILES: O=C1C(=Nc2cc3c(s2)-c2sc4cc(N=C5C(=O)C6CC(F)C(F)CC6C5=O)sc4c2C32CCCCC2)C(=O)C2CC(F)C(F)CC12
• InChI: InChI=1S/C34H28F4N2O4S3/c35-17-6-12-13(7-18(17)36)28(42)25(27(12)41)39-22-10-16-31(46-22)33-24(34(16)4-2-1-3-5-34)32-21(45-33)11-23(47-32)40-26-29(43)14-8-19(37)20(38)9-15(14)30(26)44/h10-15,17-20H,1-9H2
• InChIKey: WERKYDKYRPYYTN-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 93.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.80
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5,6-difluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]imino-5,6-difluoro-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?

The IUPAC name of 2-[4-[(5,6-difluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]imino-5,6-difluoro-3a,4,5,6,7,7a-hexahydroindene-1,3-dione (CID 174005403) is 2-[4-[(5,6-difluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]imino-5,6-difluoro-3a,4,5,6,7,7a-hexahydroindene-1,3-dione.

What is the SMILES notation for 2-[4-[(5,6-difluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]imino-5,6-difluoro-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?

The canonical SMILES for 2-[4-[(5,6-difluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]imino-5,6-difluoro-3a,4,5,6,7,7a-hexahydroindene-1,3-dione is O=C1C(=Nc2cc3c(s2)-c2sc4cc(N=C5C(=O)C6CC(F)C(F)CC6C5=O)sc4c2C32CCCCC2)C(=O)C2CC(F)C(F)CC12.

What is the InChIKey of 2-[4-[(5,6-difluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]imino-5,6-difluoro-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?

The InChIKey is WERKYDKYRPYYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F4N2O4S3/c35-17-6-12-13(7-18(17)36)28(42)25(27(12)41)39-22-10-16-31(46-22)33-24(34(16)4-2-1-3-5-34)32-21(45-33)11-23(47-32)40-26-29(43)14-8-19(37)20(38)9-15(14)30(26)44/h10-15,17-20H,1-9H2.

What are the key properties of 2-[4-[(5,6-difluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]imino-5,6-difluoro-3a,4,5,6,7,7a-hexahydroindene-1,3-dione?

2-[4-[(5,6-difluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]imino-5,6-difluoro-3a,4,5,6,7,7a-hexahydroindene-1,3-dione has a molecular weight of 700.80 g/mol, XLogP of 8.11, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5,6-difluoro-1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]imino-5,6-difluoro-3a,4,5,6,7,7a-hexahydroindene-1,3-dione is sourced from PubChem (CID 174005403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).