2-[1,3-di(pyren-2-yl)benzimidazol-2-ylidene]-1,3-di(pyren-2-yl)benzimidazole

C78H44N4 — CID 134429100

About 2-[1,3-di(pyren-2-yl)benzimidazol-2-ylidene]-1,3-di(pyren-2-yl)benzimidazole

2-[1,3-di(pyren-2-yl)benzimidazol-2-ylidene]-1,3-di(pyren-2-yl)benzimidazole (PubChem CID 134429100) has the molecular formula C78H44N4 and a molecular weight of 1037.24 g/mol. Its IUPAC name is 2-[1,3-di(pyren-2-yl)benzimidazol-2-ylidene]-1,3-di(pyren-2-yl)benzimidazole.

Molecular Properties

• Compound Name: 2-[1,3-di(pyren-2-yl)benzimidazol-2-ylidene]-1,3-di(pyren-2-yl)benzimidazole
• PubChem CID: 134429100
• Molecular Formula: C78H44N4
• Molecular Weight: 1037.24 g/mol
• Exact Mass: 1036.36
• IUPAC Name: 2-[1,3-di(pyren-2-yl)benzimidazol-2-ylidene]-1,3-di(pyren-2-yl)benzimidazole
• SMILES: c1ccc2c(c1)N(c1cc3ccc4cccc5ccc(c1)c3c45)C(=C1N(c3cc4ccc5cccc6ccc(c3)c4c56)c3ccccc3N1c1cc3ccc4cccc5ccc(c1)c3c45)N2c1cc2ccc3cccc4ccc(c1)c2c34
• InChI: InChI=1S/C78H44N4/c1-2-18-66-65(17-1)79(61-37-53-29-21-45-9-5-10-46-22-30-54(38-61)73(53)69(45)46)77(80(66)62-39-55-31-23-47-11-6-12-48-24-32-56(40-62)74(55)70(47)48)78-81(63-41-57-33-25-49-13-7-14-50-26-34-58(42-63)75(57)71(49)50)67-19-3-4-20-68(67)82(78)64-43-59-35-27-51-15-8-16-52-28-36-60(44-64)76(59)72(51)52/h1-44H
• InChIKey: UVFZUPLSWPVISS-UHFFFAOYSA-N
• XLogP: 21.68
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.24
LogP ≤ 5	21.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-di(pyren-2-yl)benzimidazol-2-ylidene]-1,3-di(pyren-2-yl)benzimidazole?

The IUPAC name of 2-[1,3-di(pyren-2-yl)benzimidazol-2-ylidene]-1,3-di(pyren-2-yl)benzimidazole (CID 134429100) is 2-[1,3-di(pyren-2-yl)benzimidazol-2-ylidene]-1,3-di(pyren-2-yl)benzimidazole.

What is the SMILES notation for 2-[1,3-di(pyren-2-yl)benzimidazol-2-ylidene]-1,3-di(pyren-2-yl)benzimidazole?

The canonical SMILES for 2-[1,3-di(pyren-2-yl)benzimidazol-2-ylidene]-1,3-di(pyren-2-yl)benzimidazole is c1ccc2c(c1)N(c1cc3ccc4cccc5ccc(c1)c3c45)C(=C1N(c3cc4ccc5cccc6ccc(c3)c4c56)c3ccccc3N1c1cc3ccc4cccc5ccc(c1)c3c45)N2c1cc2ccc3cccc4ccc(c1)c2c34.

What is the InChIKey of 2-[1,3-di(pyren-2-yl)benzimidazol-2-ylidene]-1,3-di(pyren-2-yl)benzimidazole?

The InChIKey is UVFZUPLSWPVISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H44N4/c1-2-18-66-65(17-1)79(61-37-53-29-21-45-9-5-10-46-22-30-54(38-61)73(53)69(45)46)77(80(66)62-39-55-31-23-47-11-6-12-48-24-32-56(40-62)74(55)70(47)48)78-81(63-41-57-33-25-49-13-7-14-50-26-34-58(42-63)75(57)71(49)50)67-19-3-4-20-68(67)82(78)64-43-59-35-27-51-15-8-16-52-28-36-60(44-64)76(59)72(51)52/h1-44H.

What are the key properties of 2-[1,3-di(pyren-2-yl)benzimidazol-2-ylidene]-1,3-di(pyren-2-yl)benzimidazole?

2-[1,3-di(pyren-2-yl)benzimidazol-2-ylidene]-1,3-di(pyren-2-yl)benzimidazole has a molecular weight of 1037.24 g/mol, XLogP of 21.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,3-di(pyren-2-yl)benzimidazol-2-ylidene]-1,3-di(pyren-2-yl)benzimidazole is sourced from PubChem (CID 134429100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).