(3Z,7E)-7-[cyano-(4-isocyanophenyl)methylidene]-3-[(4-cyanophenyl)-isocyanomethylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile

C46H18N8 — CID 153489523

About (3Z,7E)-7-[cyano-(4-isocyanophenyl)methylidene]-3-[(4-cyanophenyl)-isocyanomethylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile

(3Z,7E)-7-[cyano-(4-isocyanophenyl)methylidene]-3-[(4-cyanophenyl)-isocyanomethylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile (PubChem CID 153489523) has the molecular formula C46H18N8 and a molecular weight of 682.71 g/mol. Its IUPAC name is (3Z,7E)-7-[cyano-(4-isocyanophenyl)methylidene]-3-[(4-cyanophenyl)-isocyanomethylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile.

Molecular Properties

• Compound Name: (3Z,7E)-7-[cyano-(4-isocyanophenyl)methylidene]-3-[(4-cyanophenyl)-isocyanomethylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile
• PubChem CID: 153489523
• Molecular Formula: C46H18N8
• Molecular Weight: 682.71 g/mol
• Exact Mass: 682.17
• IUPAC Name: (3Z,7E)-7-[cyano-(4-isocyanophenyl)methylidene]-3-[(4-cyanophenyl)-isocyanomethylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile
• SMILES: [C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2ccc([N+]#[C-])cc2)c2c(C#N)c3c(c(C#N)c21)/C(=C(\[N+]#[C-])c1ccc(C#N)cc1)C(c1ccccc1)=C3C#N
• InChI: InChI=1S/C46H18N8/c1-52-32-20-18-28(19-21-32)33(23-48)40-38(30-12-8-5-9-13-30)46(54-3)43-36(26-51)41-39(35(25-50)42(40)43)34(24-49)37(29-10-6-4-7-11-29)44(41)45(53-2)31-16-14-27(22-47)15-17-31/h4-21H/b40-33+,45-44-
• InChIKey: MDSMDDKMYJFVTR-JQLWRMCJSA-N
• XLogP: 10.32
• TPSA: 132.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.71
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z,7E)-7-[cyano-(4-isocyanophenyl)methylidene]-3-[(4-cyanophenyl)-isocyanomethylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile?

The IUPAC name of (3Z,7E)-7-[cyano-(4-isocyanophenyl)methylidene]-3-[(4-cyanophenyl)-isocyanomethylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile (CID 153489523) is (3Z,7E)-7-[cyano-(4-isocyanophenyl)methylidene]-3-[(4-cyanophenyl)-isocyanomethylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile.

What is the SMILES notation for (3Z,7E)-7-[cyano-(4-isocyanophenyl)methylidene]-3-[(4-cyanophenyl)-isocyanomethylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile?

The canonical SMILES for (3Z,7E)-7-[cyano-(4-isocyanophenyl)methylidene]-3-[(4-cyanophenyl)-isocyanomethylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile is [C-]#[N+]C1=C(c2ccccc2)/C(=C(/C#N)c2ccc([N+]#[C-])cc2)c2c(C#N)c3c(c(C#N)c21)/C(=C(\[N+]#[C-])c1ccc(C#N)cc1)C(c1ccccc1)=C3C#N.

What is the InChIKey of (3Z,7E)-7-[cyano-(4-isocyanophenyl)methylidene]-3-[(4-cyanophenyl)-isocyanomethylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile?

The InChIKey is MDSMDDKMYJFVTR-JQLWRMCJSA-N. The full InChI is InChI=1S/C46H18N8/c1-52-32-20-18-28(19-21-32)33(23-48)40-38(30-12-8-5-9-13-30)46(54-3)43-36(26-51)41-39(35(25-50)42(40)43)34(24-49)37(29-10-6-4-7-11-29)44(41)45(53-2)31-16-14-27(22-47)15-17-31/h4-21H/b40-33+,45-44-.

What are the key properties of (3Z,7E)-7-[cyano-(4-isocyanophenyl)methylidene]-3-[(4-cyanophenyl)-isocyanomethylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile?

(3Z,7E)-7-[cyano-(4-isocyanophenyl)methylidene]-3-[(4-cyanophenyl)-isocyanomethylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile has a molecular weight of 682.71 g/mol, XLogP of 10.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,7E)-7-[cyano-(4-isocyanophenyl)methylidene]-3-[(4-cyanophenyl)-isocyanomethylidene]-5-isocyano-2,6-diphenyl-s-indacene-1,4,8-tricarbonitrile is sourced from PubChem (CID 153489523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).