(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-methylindene-1,2-dione

C40H23F3O5S4 — CID 165073492

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-methylindene-1,2-dione
SMILESCc1ccc2c(c1)/C(=C/c1cc3sc4c(c3s1)C1(CCCCC1)Oc1c-4sc3cc(/C=C4\C(=O)C(=O)c5ccc(C(F)(F)F)cc54)sc13)C(=O)C2=O
InChIInChI=1S/C40H23F3O5S4/c1-17-5-7-21-23(11-17)25(32(46)30(21)44)13-19-15-27-35(49-19)29-37(51-27)38-34(48-39(29)9-3-2-4-10-39)36-28(52-38)16-20(50-36)14-26-24-12-18(40(41,42)43)6-8-22(24)31(45)33(26)47/h5-8,11-16H,2-4,9-10H2,1H3/b25-13-,26-14-
InChIKeyWXAJPHYCSHIQLM-WFBNZKAHSA-N
MW768.88 g/mol
LogP11.40
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-methylindene-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-methylindene-1,2-dione (PubChem CID 165073492) has the molecular formula C40H23F3O5S4 and a molecular weight of 768.88 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-methylindene-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-methylindene-1,2-dione
PubChem CID165073492
Molecular FormulaC40H23F3O5S4
Molecular Weight768.88 g/mol
Exact Mass768.04
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-methylindene-1,2-dione
SMILESCc1ccc2c(c1)/C(=C/c1cc3sc4c(c3s1)C1(CCCCC1)Oc1c-4sc3cc(/C=C4\C(=O)C(=O)c5ccc(C(F)(F)F)cc54)sc13)C(=O)C2=O
InChIInChI=1S/C40H23F3O5S4/c1-17-5-7-21-23(11-17)25(32(46)30(21)44)13-19-15-27-35(49-19)29-37(51-27)38-34(48-39(29)9-3-2-4-10-39)36-28(52-38)16-20(50-36)14-26-24-12-18(40(41,42)43)6-8-22(24)31(45)33(26)47/h5-8,11-16H,2-4,9-10H2,1H3/b25-13-,26-14-
InChIKeyWXAJPHYCSHIQLM-WFBNZKAHSA-N
XLogP11.40
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.88
LogP ≤ 511.40
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-methylindene-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-methylindene-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-methylindene-1,2-dione (CID 165073492) 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-methylindene-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-methylindene-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-methylindene-1,2-dione is Cc1ccc2c(c1)/C(=C/c1cc3sc4c(c3s1)C1(CCCCC1)Oc1c-4sc3cc(/C=C4\C(=O)C(=O)c5ccc(C(F)(F)F)cc54)sc13)C(=O)C2=O.
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-methylindene-1,2-dione?
The InChIKey is WXAJPHYCSHIQLM-WFBNZKAHSA-N. The full InChI is InChI=1S/C40H23F3O5S4/c1-17-5-7-21-23(11-17)25(32(46)30(21)44)13-19-15-27-35(49-19)29-37(51-27)38-34(48-39(29)9-3-2-4-10-39)36-28(52-38)16-20(50-36)14-26-24-12-18(40(41,42)43)6-8-22(24)31(45)33(26)47/h5-8,11-16H,2-4,9-10H2,1H3/b25-13-,26-14-.
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-methylindene-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-methylindene-1,2-dione has a molecular weight of 768.88 g/mol, XLogP of 11.40, 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-methylindene-1,2-dione is sourced from PubChem (CID 165073492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).