2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C75H78Cl4N4O4S4 — CID 138654773

About 2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 138654773) has the molecular formula C75H78Cl4N4O4S4 and a molecular weight of 1369.55 g/mol. Its IUPAC name is 2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 138654773
• Molecular Formula: C75H78Cl4N4O4S4
• Molecular Weight: 1369.55 g/mol
• Exact Mass: 1366.37
• IUPAC Name: 2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: CCCCC(CC)COc1cc(/C=C2\C(=O)c3cc(Cl)c(Cl)cc3C2=C(C#N)C#N)sc1-c1cc2c(s1)-c1sc(-c3sc(/C=C4\C(=O)c5cc(Cl)c(Cl)cc5C4=C(C#N)C#N)cc3OCC(CC)CCCC)cc1C2(CC(CC)CCCC)CC(CC)CCCC
• InChI: InChI=1S/C75H78Cl4N4O4S4/c1-9-17-21-43(13-5)35-75(36-44(14-6)22-18-10-2)57-33-65(73-63(86-41-45(15-7)23-19-11-3)27-49(88-73)25-55-67(47(37-80)38-81)51-29-59(76)61(78)31-53(51)69(55)84)90-71(57)72-58(75)34-66(91-72)74-64(87-42-46(16-8)24-20-12-4)28-50(89-74)26-56-68(48(39-82)40-83)52-30-60(77)62(79)32-54(52)70(56)85/h25-34,43-46H,9-24,35-36,41-42H2,1-8H3/b55-25-,56-26-
• InChIKey: QIZZSFMNGVLHKG-JSPRQVBLSA-N
• XLogP: 24.71
• TPSA: 147.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.55
LogP ≤ 5	24.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 138654773) is 2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is CCCCC(CC)COc1cc(/C=C2\C(=O)c3cc(Cl)c(Cl)cc3C2=C(C#N)C#N)sc1-c1cc2c(s1)-c1sc(-c3sc(/C=C4\C(=O)c5cc(Cl)c(Cl)cc5C4=C(C#N)C#N)cc3OCC(CC)CCCC)cc1C2(CC(CC)CCCC)CC(CC)CCCC.

What is the InChIKey of 2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is QIZZSFMNGVLHKG-JSPRQVBLSA-N. The full InChI is InChI=1S/C75H78Cl4N4O4S4/c1-9-17-21-43(13-5)35-75(36-44(14-6)22-18-10-2)57-33-65(73-63(86-41-45(15-7)23-19-11-3)27-49(88-73)25-55-67(47(37-80)38-81)51-29-59(76)61(78)31-53(51)69(55)84)90-71(57)72-58(75)34-66(91-72)74-64(87-42-46(16-8)24-20-12-4)28-50(89-74)26-56-68(48(39-82)40-83)52-30-60(77)62(79)32-54(52)70(56)85/h25-34,43-46H,9-24,35-36,41-42H2,1-8H3/b55-25-,56-26-.

What are the key properties of 2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1369.55 g/mol, XLogP of 24.71, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 138654773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).