2,9-diiodo-6H-benzimidazolo[1,2-a]benzimidazole

C13H7I2N3 — CID 118695696

IUPAC2,9-diiodo-6H-benzimidazolo[1,2-a]benzimidazole
SMILESIc1ccc2nc3[nH]c4ccc(I)cc4n3c2c1
InChIInChI=1S/C13H7I2N3/c14-7-1-3-9-11(5-7)18-12-6-8(15)2-4-10(12)17-13(18)16-9/h1-6H,(H,16,17)
InChIKeyCHEQGZKYFRPOQE-UHFFFAOYSA-N
MW459.03 g/mol
LogP4.18
Rot. Bonds

About 2,9-diiodo-6H-benzimidazolo[1,2-a]benzimidazole

2,9-diiodo-6H-benzimidazolo[1,2-a]benzimidazole (PubChem CID 118695696) has the molecular formula C13H7I2N3 and a molecular weight of 459.03 g/mol. Its IUPAC name is 2,9-diiodo-6H-benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name2,9-diiodo-6H-benzimidazolo[1,2-a]benzimidazole
PubChem CID118695696
Molecular FormulaC13H7I2N3
Molecular Weight459.03 g/mol
Exact Mass458.87
IUPAC Name2,9-diiodo-6H-benzimidazolo[1,2-a]benzimidazole
SMILESIc1ccc2nc3[nH]c4ccc(I)cc4n3c2c1
InChIInChI=1S/C13H7I2N3/c14-7-1-3-9-11(5-7)18-12-6-8(15)2-4-10(12)17-13(18)16-9/h1-6H,(H,16,17)
InChIKeyCHEQGZKYFRPOQE-UHFFFAOYSA-N
XLogP4.18
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.03
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,9-diiodo-6H-benzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 2,9-diiodo-6H-benzimidazolo[1,2-a]benzimidazole (CID 118695696) is 2,9-diiodo-6H-benzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 2,9-diiodo-6H-benzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 2,9-diiodo-6H-benzimidazolo[1,2-a]benzimidazole is Ic1ccc2nc3[nH]c4ccc(I)cc4n3c2c1.
What is the InChIKey of 2,9-diiodo-6H-benzimidazolo[1,2-a]benzimidazole?
The InChIKey is CHEQGZKYFRPOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7I2N3/c14-7-1-3-9-11(5-7)18-12-6-8(15)2-4-10(12)17-13(18)16-9/h1-6H,(H,16,17).
What are the key properties of 2,9-diiodo-6H-benzimidazolo[1,2-a]benzimidazole?
2,9-diiodo-6H-benzimidazolo[1,2-a]benzimidazole has a molecular weight of 459.03 g/mol, XLogP of 4.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-diiodo-6H-benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 118695696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).