(2Z)-2-[[5-[4-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile

C51H19N9O4S5 — CID 177314575

About (2Z)-2-[[5-[4-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile

(2Z)-2-[[5-[4-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile (PubChem CID 177314575) has the molecular formula C51H19N9O4S5 and a molecular weight of 982.11 g/mol. Its IUPAC name is (2Z)-2-[[5-[4-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[[5-[4-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile
• PubChem CID: 177314575
• Molecular Formula: C51H19N9O4S5
• Molecular Weight: 982.11 g/mol
• Exact Mass: 981.02
• IUPAC Name: (2Z)-2-[[5-[4-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile
• SMILES: COc1cc(/C=C2\C(=O)c3cc(C#N)c(C#N)cc3C2=C(C#N)C#N)sc1-c1cc2c(s1)c1sc3cc(-c4sc(/C=C5\C(=O)c6cc(C#N)c(C#N)cc6C5=C(C#N)C#N)cc4OC)sc3c1n2C
• InChI: InChI=1S/C51H19N9O4S5/c1-60-36-12-39(48-37(63-2)10-28(65-48)8-34-42(26(18-56)19-57)30-4-22(14-52)24(16-54)6-32(30)45(34)61)67-47(36)51-44(60)50-41(69-51)13-40(68-50)49-38(64-3)11-29(66-49)9-35-43(27(20-58)21-59)31-5-23(15-53)25(17-55)7-33(31)46(35)62/h4-13H,1-3H3/b34-8-,35-9-
• InChIKey: XQGXZWXAIPIIMK-RAUMQFSYSA-N
• XLogP: 11.79
• TPSA: 247.85 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.11
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[5-[4-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile?

The IUPAC name of (2Z)-2-[[5-[4-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile (CID 177314575) is (2Z)-2-[[5-[4-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile.

What is the SMILES notation for (2Z)-2-[[5-[4-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile?

The canonical SMILES for (2Z)-2-[[5-[4-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile is COc1cc(/C=C2\C(=O)c3cc(C#N)c(C#N)cc3C2=C(C#N)C#N)sc1-c1cc2c(s1)c1sc3cc(-c4sc(/C=C5\C(=O)c6cc(C#N)c(C#N)cc6C5=C(C#N)C#N)cc4OC)sc3c1n2C.

What is the InChIKey of (2Z)-2-[[5-[4-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile?

The InChIKey is XQGXZWXAIPIIMK-RAUMQFSYSA-N. The full InChI is InChI=1S/C51H19N9O4S5/c1-60-36-12-39(48-37(63-2)10-28(65-48)8-34-42(26(18-56)19-57)30-4-22(14-52)24(16-54)6-32(30)45(34)61)67-47(36)51-44(60)50-41(69-51)13-40(68-50)49-38(64-3)11-29(66-49)9-35-43(27(20-58)21-59)31-5-23(15-53)25(17-55)7-33(31)46(35)62/h4-13H,1-3H3/b34-8-,35-9-.

What are the key properties of (2Z)-2-[[5-[4-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile?

(2Z)-2-[[5-[4-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile has a molecular weight of 982.11 g/mol, XLogP of 11.79, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[5-[4-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]methylidene]-1-(dicyanomethylidene)-3-oxoindene-5,6-dicarbonitrile is sourced from PubChem (CID 177314575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).