(3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione

C40H20F6O5S4 — CID 164759666

IUPAC(3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione
SMILESO=C1C(=O)c2ccc(C(F)(F)F)cc2/C1=C/c1cc2sc3c(c2s1)OC1(CCCCC1)c1c-3sc2cc(/C=C3\C(=O)C(=O)c4ccc(C(F)(F)F)cc43)sc12
InChIInChI=1S/C40H20F6O5S4/c41-39(42,43)16-4-6-20-22(10-16)24(31(49)29(20)47)12-18-14-26-34(52-18)28-36(54-26)37-33(51-38(28)8-2-1-3-9-38)35-27(55-37)15-19(53-35)13-25-23-11-17(40(44,45)46)5-7-21(23)30(48)32(25)50/h4-7,10-15H,1-3,8-9H2/b24-12-,25-13-
InChIKeyAXGKMFRUZDJOPW-CPGLPWGESA-N
MW822.85 g/mol
LogP12.11
Rot. Bonds2

About (3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione

(3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione (PubChem CID 164759666) has the molecular formula C40H20F6O5S4 and a molecular weight of 822.85 g/mol. Its IUPAC name is (3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione.

Molecular Properties

Compound Name(3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione
PubChem CID164759666
Molecular FormulaC40H20F6O5S4
Molecular Weight822.85 g/mol
Exact Mass822.01
IUPAC Name(3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione
SMILESO=C1C(=O)c2ccc(C(F)(F)F)cc2/C1=C/c1cc2sc3c(c2s1)OC1(CCCCC1)c1c-3sc2cc(/C=C3\C(=O)C(=O)c4ccc(C(F)(F)F)cc43)sc12
InChIInChI=1S/C40H20F6O5S4/c41-39(42,43)16-4-6-20-22(10-16)24(31(49)29(20)47)12-18-14-26-34(52-18)28-36(54-26)37-33(51-38(28)8-2-1-3-9-38)35-27(55-37)15-19(53-35)13-25-23-11-17(40(44,45)46)5-7-21(23)30(48)32(25)50/h4-7,10-15H,1-3,8-9H2/b24-12-,25-13-
InChIKeyAXGKMFRUZDJOPW-CPGLPWGESA-N
XLogP12.11
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.85
LogP ≤ 512.11
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-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione?
The IUPAC name of (3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione (CID 164759666) is (3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione.
What is the SMILES notation for (3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione?
The canonical SMILES for (3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione is O=C1C(=O)c2ccc(C(F)(F)F)cc2/C1=C/c1cc2sc3c(c2s1)OC1(CCCCC1)c1c-3sc2cc(/C=C3\C(=O)C(=O)c4ccc(C(F)(F)F)cc43)sc12.
What is the InChIKey of (3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione?
The InChIKey is AXGKMFRUZDJOPW-CPGLPWGESA-N. The full InChI is InChI=1S/C40H20F6O5S4/c41-39(42,43)16-4-6-20-22(10-16)24(31(49)29(20)47)12-18-14-26-34(52-18)28-36(54-26)37-33(51-38(28)8-2-1-3-9-38)35-27(55-37)15-19(53-35)13-25-23-11-17(40(44,45)46)5-7-21(23)30(48)32(25)50/h4-7,10-15H,1-3,8-9H2/b24-12-,25-13-.
What are the key properties of (3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione?
(3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione has a molecular weight of 822.85 g/mol, XLogP of 12.11, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[6-[(Z)-[2,3-dioxo-6-(trifluoromethyl)inden-1-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5-(trifluoromethyl)indene-1,2-dione is sourced from PubChem (CID 164759666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).