(2E)-2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-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-ethylhexyl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C75H78Cl4N4O3S4 — CID 155625884

About (2E)-2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-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-ethylhexyl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-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-ethylhexyl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 155625884) has the molecular formula C75H78Cl4N4O3S4 and a molecular weight of 1353.55 g/mol. Its IUPAC name is (2E)-2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-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-ethylhexyl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2E)-2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-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-ethylhexyl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 155625884
• Molecular Formula: C75H78Cl4N4O3S4
• Molecular Weight: 1353.55 g/mol
• Exact Mass: 1350.37
• IUPAC Name: (2E)-2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-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-ethylhexyl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1C(=C\c2cc(OCC(CC)CCCC)c(-c3cc4c(s3)-c3sc(-c5sc(/C=C6\C(=O)c7cc(Cl)c(Cl)cc7\C6=C(\C#N)[N+]#[C-])cc5CC(CC)CCCC)cc3C4(CC(CC)CCCC)CC(CC)CCCC)s2)\C(=O)c2cc(Cl)c(Cl)cc2\1
• InChI: InChI=1S/C75H78Cl4N4O3S4/c1-11-19-23-43(15-5)27-47-28-48(29-54-67(62(40-80)82-9)50-32-58(76)60(78)34-52(50)69(54)84)87-71(47)65-36-56-72(89-65)73-57(75(56,38-44(16-6)24-20-12-2)39-45(17-7)25-21-13-3)37-66(90-73)74-64(86-42-46(18-8)26-22-14-4)31-49(88-74)30-55-68(63(41-81)83-10)51-33-59(77)61(79)35-53(51)70(55)85/h28-37,43-46H,11-27,38-39,42H2,1-8H3/b54-29-,55-30-,67-62+,68-63-
• InChIKey: WSAFYZYIHOWXKO-AFIJUDOUSA-N
• XLogP: 25.58
• TPSA: 99.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1353.55
LogP ≤ 5	25.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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 (2E)-2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-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-ethylhexyl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2E)-2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-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-ethylhexyl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 155625884) is (2E)-2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-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-ethylhexyl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2E)-2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-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-ethylhexyl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2E)-2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-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-ethylhexyl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\c2cc(OCC(CC)CCCC)c(-c3cc4c(s3)-c3sc(-c5sc(/C=C6\C(=O)c7cc(Cl)c(Cl)cc7\C6=C(\C#N)[N+]#[C-])cc5CC(CC)CCCC)cc3C4(CC(CC)CCCC)CC(CC)CCCC)s2)\C(=O)c2cc(Cl)c(Cl)cc2\1.

What is the InChIKey of (2E)-2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-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-ethylhexyl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The InChIKey is WSAFYZYIHOWXKO-AFIJUDOUSA-N. The full InChI is InChI=1S/C75H78Cl4N4O3S4/c1-11-19-23-43(15-5)27-47-28-48(29-54-67(62(40-80)82-9)50-32-58(76)60(78)34-52(50)69(54)84)87-71(47)65-36-56-72(89-65)73-57(75(56,38-44(16-6)24-20-12-2)39-45(17-7)25-21-13-3)37-66(90-73)74-64(86-42-46(18-8)26-22-14-4)31-49(88-74)30-55-68(63(41-81)83-10)51-33-59(77)61(79)35-53(51)70(55)85/h28-37,43-46H,11-27,38-39,42H2,1-8H3/b54-29-,55-30-,67-62+,68-63-.

What are the key properties of (2E)-2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-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-ethylhexyl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

(2E)-2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-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-ethylhexyl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1353.55 g/mol, XLogP of 25.58, 29 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2Z)-5,6-dichloro-2-[[5-[10-[5-[(Z)-[(1Z)-5,6-dichloro-1-[cyano(isocyano)methylidene]-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-ethylhexyl)thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 155625884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).