(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

C36H20N2O4S2 — CID 164965337

IUPAC(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
SMILESCn1c2cc3c4sc(/C=C5\C(=O)C(=O)c6ccccc65)cc4n(C)c3cc2c2sc(/C=C3\C(=O)C(=O)c4ccccc43)cc21
InChIInChI=1S/C36H20N2O4S2/c1-37-27-15-26-28(38(2)30-14-18(44-36(26)30)12-24-20-8-4-6-10-22(20)32(40)34(24)42)16-25(27)35-29(37)13-17(43-35)11-23-19-7-3-5-9-21(19)31(39)33(23)41/h3-16H,1-2H3/b23-11-,24-12-
InChIKeyLOWHNFXRPDDCIL-CBSQCECLSA-N
MW608.70 g/mol
LogP7.71
Rot. Bonds2

About (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

(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 (PubChem CID 164965337) has the molecular formula C36H20N2O4S2 and a molecular weight of 608.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164965337
Molecular FormulaC36H20N2O4S2
Molecular Weight608.70 g/mol
Exact Mass608.09
IUPAC Name(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
SMILESCn1c2cc3c4sc(/C=C5\C(=O)C(=O)c6ccccc65)cc4n(C)c3cc2c2sc(/C=C3\C(=O)C(=O)c4ccccc43)cc21
InChIInChI=1S/C36H20N2O4S2/c1-37-27-15-26-28(38(2)30-14-18(44-36(26)30)12-24-20-8-4-6-10-22(20)32(40)34(24)42)16-25(27)35-29(37)13-17(43-35)11-23-19-7-3-5-9-21(19)31(39)33(23)41/h3-16H,1-2H3/b23-11-,24-12-
InChIKeyLOWHNFXRPDDCIL-CBSQCECLSA-N
XLogP7.71
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.70
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[[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 with MolForge

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Related Compounds

(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)-(2,3-dioxoinden-1-ylidene)methyl]-7-methyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,2-dione
CID 164971072
2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione
CID 164998146
(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
(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-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
CID 164948463
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-[2-[[17-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[17-[(1,3-dioxoinden-2-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,3-dione;(3Z)-3-[[17-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,20-dimethyl-5,16-dithia-9,20-diazahexacyclo[10.10.0.03,10.04,8.014,21.015,19]docosa-2,4(8),6,10,13,15(19),17,21-octaen-6-yl]methylidene]indene-1,2-dione;ethane;methanamine;1,1,1-trifluoroethane
CID 164996391
2-[[2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-4,8-dimethylthieno[2,3-f][1]benzothiol-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione
CID 165101871
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
5,12-dimethylquinolino[2,3-b]acridine-7,14-dione
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2-[(2Z)-2-[[4-methyl-5-(4-phenylphenyl)thieno[3,2-b]pyrrol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 170174852

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1c2cc3c4sc(/C=C5\C(=O)C(=O)c6ccccc65)cc4n(C)c3cc2c2sc(/C=C3\C(=O)C(=O)c4ccccc43)cc21.
What is the InChIKey of (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?
The InChIKey is LOWHNFXRPDDCIL-CBSQCECLSA-N. The full InChI is InChI=1S/C36H20N2O4S2/c1-37-27-15-26-28(38(2)30-14-18(44-36(26)30)12-24-20-8-4-6-10-22(20)32(40)34(24)42)16-25(27)35-29(37)13-17(43-35)11-23-19-7-3-5-9-21(19)31(39)33(23)41/h3-16H,1-2H3/b23-11-,24-12-.
What are the key properties of (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?
(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 has a molecular weight of 608.70 g/mol, XLogP of 7.71, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164965337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).