(3Z)-3-[[11-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,2-dione

C36H24O4S2 — CID 164978336

IUPAC(3Z)-3-[[11-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,2-dione
SMILESCC1(C)C2=C(c3sc(/C=C4\C(=O)C(=O)c5ccccc54)cc31)C(C)(C)c1cc(/C=C3\C(=O)C(=O)c4ccccc43)sc12
InChIInChI=1S/C36H24O4S2/c1-35(2)25-15-17(13-23-19-9-5-7-11-21(19)29(37)31(23)39)41-33(25)28-27(35)34-26(36(28,3)4)16-18(42-34)14-24-20-10-6-8-12-22(20)30(38)32(24)40/h5-16H,1-4H3/b23-13-,24-14-
InChIKeyRJHSIYAAVXSBAO-GACBQCINSA-N
MW584.72 g/mol
LogP7.91
Rot. Bonds2

About (3Z)-3-[[11-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,2-dione

(3Z)-3-[[11-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,2-dione (PubChem CID 164978336) has the molecular formula C36H24O4S2 and a molecular weight of 584.72 g/mol. Its IUPAC name is (3Z)-3-[[11-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,2-dione.

Molecular Properties

Compound Name(3Z)-3-[[11-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,2-dione
PubChem CID164978336
Molecular FormulaC36H24O4S2
Molecular Weight584.72 g/mol
Exact Mass584.11
IUPAC Name(3Z)-3-[[11-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,2-dione
SMILESCC1(C)C2=C(c3sc(/C=C4\C(=O)C(=O)c5ccccc54)cc31)C(C)(C)c1cc(/C=C3\C(=O)C(=O)c4ccccc43)sc12
InChIInChI=1S/C36H24O4S2/c1-35(2)25-15-17(13-23-19-9-5-7-11-21(19)29(37)31(23)39)41-33(25)28-27(35)34-26(36(28,3)4)16-18(42-34)14-24-20-10-6-8-12-22(20)30(38)32(24)40/h5-16H,1-4H3/b23-13-,24-14-
InChIKeyRJHSIYAAVXSBAO-GACBQCINSA-N
XLogP7.91
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[11-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,2-dione with MolForge

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Related Compounds

(3Z)-3-[[15-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]indene-1,2-dione
CID 164953672
2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione
CID 164993376
2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,13,13-tetramethyl-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]indene-1,3-dione
CID 164956189
2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-7,7,10,10-tetramethyl-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione
CID 164981130
CID 164759405
CID 164759405
2-[[11-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[11-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[11-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[11-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,2-dione;2-[[11-[(1,3-dioxoinden-2-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),4,9(13),11-tetraen-4-yl]methylidene]indene-1,3-dione
CID 164978335
(3Z)-3-[[2-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,10-dimethyl-[1]benzothiolo[7,6-g][1]benzothiol-7-yl]methylidene]indene-1,2-dione
CID 165096144
(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,7-difluoroindene-1,2-dione
CID 164993377
2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione
CID 164759280
2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,3-dione
CID 164977330
(3Z)-3-[[15-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]indene-1,2-dione
CID 164965337
2-[[6-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-10,10,17,17-tetramethyl-3,7,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
CID 165062235

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[11-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,2-dione?
The IUPAC name of (3Z)-3-[[11-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,2-dione (CID 164978336) is (3Z)-3-[[11-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,2-dione.
What is the SMILES notation for (3Z)-3-[[11-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,2-dione?
The canonical SMILES for (3Z)-3-[[11-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,2-dione is CC1(C)C2=C(c3sc(/C=C4\C(=O)C(=O)c5ccccc54)cc31)C(C)(C)c1cc(/C=C3\C(=O)C(=O)c4ccccc43)sc12.
What is the InChIKey of (3Z)-3-[[11-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,2-dione?
The InChIKey is RJHSIYAAVXSBAO-GACBQCINSA-N. The full InChI is InChI=1S/C36H24O4S2/c1-35(2)25-15-17(13-23-19-9-5-7-11-21(19)29(37)31(23)39)41-33(25)28-27(35)34-26(36(28,3)4)16-18(42-34)14-24-20-10-6-8-12-22(20)30(38)32(24)40/h5-16H,1-4H3/b23-13-,24-14-.
What are the key properties of (3Z)-3-[[11-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,2-dione?
(3Z)-3-[[11-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,2-dione has a molecular weight of 584.72 g/mol, XLogP of 7.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[11-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,2-dione is sourced from PubChem (CID 164978336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).