(3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione

C40H22F6N2O6S2 — CID 165059128

About (3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione

(3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione (PubChem CID 165059128) has the molecular formula C40H22F6N2O6S2 and a molecular weight of 804.75 g/mol. Its IUPAC name is (3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione.

Molecular Properties

• Compound Name: (3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione
• PubChem CID: 165059128
• Molecular Formula: C40H22F6N2O6S2
• Molecular Weight: 804.75 g/mol
• Exact Mass: 804.08
• IUPAC Name: (3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione
• SMILES: CC1(C)Oc2cc3c(cc2-c2sc(/C=C4\C(=O)C(=O)c5cc(C(F)(F)F)ccc54)nc21)OC(C)(C)c1nc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)sc1-3
• InChI: InChI=1S/C40H22F6N2O6S2/c1-37(2)35-33(55-27(47-35)13-21-17-7-5-15(39(41,42)43)9-19(17)29(49)31(21)51)23-12-26-24(11-25(23)53-37)34-36(38(3,4)54-26)48-28(56-34)14-22-18-8-6-16(40(44,45)46)10-20(18)30(50)32(22)52/h5-14H,1-4H3/b21-13-,22-14-
• InChIKey: YCMABMLWJGSBGM-JZTLMNBPSA-N
• XLogP: 9.84
• TPSA: 112.52 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.75
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione?

The IUPAC name of (3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione (CID 165059128) is (3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione.

What is the SMILES notation for (3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione?

The canonical SMILES for (3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione is CC1(C)Oc2cc3c(cc2-c2sc(/C=C4\C(=O)C(=O)c5cc(C(F)(F)F)ccc54)nc21)OC(C)(C)c1nc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)sc1-3.

What is the InChIKey of (3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione?

The InChIKey is YCMABMLWJGSBGM-JZTLMNBPSA-N. The full InChI is InChI=1S/C40H22F6N2O6S2/c1-37(2)35-33(55-27(47-35)13-21-17-7-5-15(39(41,42)43)9-19(17)29(49)31(21)51)23-12-26-24(11-25(23)53-37)34-36(38(3,4)54-26)48-28(56-34)14-22-18-8-6-16(40(44,45)46)10-20(18)30(50)32(22)52/h5-14H,1-4H3/b21-13-,22-14-.

What are the key properties of (3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione?

(3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione has a molecular weight of 804.75 g/mol, XLogP of 9.84, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione is sourced from PubChem (CID 165059128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).