(2Z)-2-[[5-[4-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-7-methyl-14,14-bis(4-methylphenyl)-3,10-dithia-7-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

C66H33N9O4S4 — CID 177314576

About (2Z)-2-[[5-[4-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-7-methyl-14,14-bis(4-methylphenyl)-3,10-dithia-7-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]-7-methyl-14,14-bis(4-methylphenyl)-3,10-dithia-7-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 177314576) has the molecular formula C66H33N9O4S4 and a molecular weight of 1144.32 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]-7-methyl-14,14-bis(4-methylphenyl)-3,10-dithia-7-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]-7-methyl-14,14-bis(4-methylphenyl)-3,10-dithia-7-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: 177314576
• Molecular Formula: C66H33N9O4S4
• Molecular Weight: 1144.32 g/mol
• Exact Mass: 1143.15
• IUPAC Name: (2Z)-2-[[5-[4-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-7-methyl-14,14-bis(4-methylphenyl)-3,10-dithia-7-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)-c1c(c3sc(-c4sc(/C=C5\C(=O)c6cc(C#N)c(C#N)cc6C5=C(C#N)C#N)cc4OC)cc3n1C)C2(c1ccc(C)cc1)c1ccc(C)cc1
• InChI: InChI=1S/C66H33N9O4S4/c1-32-6-10-40(11-7-32)66(41-12-8-33(2)9-13-41)50-22-54(64-52(78-4)20-42(80-64)18-48-56(38(28-71)29-72)44-14-34(24-67)36(26-69)16-46(44)60(48)76)82-62(50)59-58(66)63-51(75(59)3)23-55(83-63)65-53(79-5)21-43(81-65)19-49-57(39(30-73)31-74)45-15-35(25-68)37(27-70)17-47(45)61(49)77/h6-23H,1-5H3/b48-18-,49-19-
• InChIKey: CBHGPAQJUQTRCQ-SNXKRXNISA-N
• XLogP: 14.40
• TPSA: 247.85 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.32
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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]-7-methyl-14,14-bis(4-methylphenyl)-3,10-dithia-7-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]-7-methyl-14,14-bis(4-methylphenyl)-3,10-dithia-7-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 177314576) is (2Z)-2-[[5-[4-[5-[(Z)-[5,6-dicyano-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-methoxythiophen-2-yl]-7-methyl-14,14-bis(4-methylphenyl)-3,10-dithia-7-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]-7-methyl-14,14-bis(4-methylphenyl)-3,10-dithia-7-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]-7-methyl-14,14-bis(4-methylphenyl)-3,10-dithia-7-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)-c1c(c3sc(-c4sc(/C=C5\C(=O)c6cc(C#N)c(C#N)cc6C5=C(C#N)C#N)cc4OC)cc3n1C)C2(c1ccc(C)cc1)c1ccc(C)cc1.

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]-7-methyl-14,14-bis(4-methylphenyl)-3,10-dithia-7-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 CBHGPAQJUQTRCQ-SNXKRXNISA-N. The full InChI is InChI=1S/C66H33N9O4S4/c1-32-6-10-40(11-7-32)66(41-12-8-33(2)9-13-41)50-22-54(64-52(78-4)20-42(80-64)18-48-56(38(28-71)29-72)44-14-34(24-67)36(26-69)16-46(44)60(48)76)82-62(50)59-58(66)63-51(75(59)3)23-55(83-63)65-53(79-5)21-43(81-65)19-49-57(39(30-73)31-74)45-15-35(25-68)37(27-70)17-47(45)61(49)77/h6-23H,1-5H3/b48-18-,49-19-.

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]-7-methyl-14,14-bis(4-methylphenyl)-3,10-dithia-7-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]-7-methyl-14,14-bis(4-methylphenyl)-3,10-dithia-7-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 1144.32 g/mol, XLogP of 14.40, 8 rotatable bonds, 0 hydrogen bond donors, and 17 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]-7-methyl-14,14-bis(4-methylphenyl)-3,10-dithia-7-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 177314576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).