2-[[18-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione

C44H26F4O6S2 — CID 165026385

About 2-[[18-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione

2-[[18-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione (PubChem CID 165026385) has the molecular formula C44H26F4O6S2 and a molecular weight of 790.81 g/mol. Its IUPAC name is 2-[[18-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione.

Molecular Properties

• Compound Name: 2-[[18-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione
• PubChem CID: 165026385
• Molecular Formula: C44H26F4O6S2
• Molecular Weight: 790.81 g/mol
• Exact Mass: 790.11
• IUPAC Name: 2-[[18-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione
• SMILES: CC1(C)OC2=CC3C=C4C(=CC3C=C2c2sc(C=C3C(=O)c5cc(F)c(F)cc5C3=O)cc21)OC(C)(C)c1cc(C=C2C(=O)c3cc(F)c(F)cc3C2=O)sc14
• InChI: InChI=1S/C44H26F4O6S2/c1-43(2)29-11-19(9-27-37(49)21-13-31(45)32(46)14-22(21)38(27)50)55-41(29)25-5-18-8-36-26(6-17(18)7-35(25)53-43)42-30(44(3,4)54-36)12-20(56-42)10-28-39(51)23-15-33(47)34(48)16-24(23)40(28)52/h5-18H,1-4H3
• InChIKey: CNIIWIWTTHBISK-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 86.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.81
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[18-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione?

The IUPAC name of 2-[[18-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione (CID 165026385) is 2-[[18-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione.

What is the SMILES notation for 2-[[18-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione?

The canonical SMILES for 2-[[18-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione is CC1(C)OC2=CC3C=C4C(=CC3C=C2c2sc(C=C3C(=O)c5cc(F)c(F)cc5C3=O)cc21)OC(C)(C)c1cc(C=C2C(=O)c3cc(F)c(F)cc3C2=O)sc14.

What is the InChIKey of 2-[[18-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione?

The InChIKey is CNIIWIWTTHBISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26F4O6S2/c1-43(2)29-11-19(9-27-37(49)21-13-31(45)32(46)14-22(21)38(27)50)55-41(29)25-5-18-8-36-26(6-17(18)7-35(25)53-43)42-30(44(3,4)54-36)12-20(56-42)10-28-39(51)23-15-33(47)34(48)16-24(23)40(28)52/h5-18H,1-4H3.

What are the key properties of 2-[[18-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione?

2-[[18-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione has a molecular weight of 790.81 g/mol, XLogP of 10.32, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[18-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithiahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-5,6-difluoroindene-1,3-dione is sourced from PubChem (CID 165026385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).