(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione

C34H18F6N2O5S2 — CID 164759505

IUPAC(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione
SMILESO=C1C(=O)c2cc(C(F)(F)F)ccc2/C1=C/c1nc2c(s1)-c1sc(/C=C3\C(=O)C(=O)c4cc(C(F)(F)F)ccc43)nc1C1(CCCCC1)O2
InChIInChI=1S/C34H18F6N2O5S2/c35-33(36,37)14-4-6-16-18(10-14)24(43)26(45)20(16)12-22-41-30-28(48-22)29-31(47-32(30)8-2-1-3-9-32)42-23(49-29)13-21-17-7-5-15(34(38,39)40)11-19(17)25(44)27(21)46/h4-7,10-13H,1-3,8-9H2/b20-12-,21-13-
InChIKeyRLLGNQGILPALQU-FDYZEBBJSA-N
MW712.65 g/mol
LogP8.47
Rot. Bonds2

About (3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione

(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione (PubChem CID 164759505) has the molecular formula C34H18F6N2O5S2 and a molecular weight of 712.65 g/mol. Its IUPAC name is (3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione.

Molecular Properties

Compound Name(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione
PubChem CID164759505
Molecular FormulaC34H18F6N2O5S2
Molecular Weight712.65 g/mol
Exact Mass712.06
IUPAC Name(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione
SMILESO=C1C(=O)c2cc(C(F)(F)F)ccc2/C1=C/c1nc2c(s1)-c1sc(/C=C3\C(=O)C(=O)c4cc(C(F)(F)F)ccc43)nc1C1(CCCCC1)O2
InChIInChI=1S/C34H18F6N2O5S2/c35-33(36,37)14-4-6-16-18(10-14)24(43)26(45)20(16)12-22-41-30-28(48-22)29-31(47-32(30)8-2-1-3-9-32)42-23(49-29)13-21-17-7-5-15(34(38,39)40)11-19(17)25(44)27(21)46/h4-7,10-13H,1-3,8-9H2/b20-12-,21-13-
InChIKeyRLLGNQGILPALQU-FDYZEBBJSA-N
XLogP8.47
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.65
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze (3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione with MolForge

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Related Compounds

CID 164758862
CID 164758862
CID 164758962
CID 164758962
CID 164759118
CID 164759118
CID 164759314
CID 164759314
2-[[4-[(5,6-Difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione
CID 164759316
CID 164759351
CID 164759351
CID 164759437
CID 164759437
CID 164759438
CID 164759438
CID 164759467
CID 164759467
2-[[4-[(6,7-Difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
CID 164759483
2-[(2Z)-2-[[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 164759495
(3Z)-3-[[4-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-5,7-difluoroindene-1,2-dione
CID 164759528

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione?
The IUPAC name of (3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione (CID 164759505) is (3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione.
What is the SMILES notation for (3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione?
The canonical SMILES for (3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione is O=C1C(=O)c2cc(C(F)(F)F)ccc2/C1=C/c1nc2c(s1)-c1sc(/C=C3\C(=O)C(=O)c4cc(C(F)(F)F)ccc43)nc1C1(CCCCC1)O2.
What is the InChIKey of (3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione?
The InChIKey is RLLGNQGILPALQU-FDYZEBBJSA-N. The full InChI is InChI=1S/C34H18F6N2O5S2/c35-33(36,37)14-4-6-16-18(10-14)24(43)26(45)20(16)12-22-41-30-28(48-22)29-31(47-32(30)8-2-1-3-9-32)42-23(49-29)13-21-17-7-5-15(34(38,39)40)11-19(17)25(44)27(21)46/h4-7,10-13H,1-3,8-9H2/b20-12-,21-13-.
What are the key properties of (3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione?
(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione has a molecular weight of 712.65 g/mol, XLogP of 8.47, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[7-oxa-3,12-dithia-5,10-diazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene-8,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione is sourced from PubChem (CID 164759505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).