N-(1H-benzimidazol-2-yl)-N-[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]hydroxylamine

C28H22N12O — CID 163453285

About N-(1H-benzimidazol-2-yl)-N-[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]hydroxylamine

N-(1H-benzimidazol-2-yl)-N-[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]hydroxylamine (PubChem CID 163453285) has the molecular formula C28H22N12O and a molecular weight of 542.57 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-N-[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]hydroxylamine.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-yl)-N-[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]hydroxylamine
• PubChem CID: 163453285
• Molecular Formula: C28H22N12O
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.20
• IUPAC Name: N-(1H-benzimidazol-2-yl)-N-[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]hydroxylamine
• SMILES: ON(C1=NC2(c3ccccn3)N=C(Nc3nc4ccccc4[nH]3)NC2(c2ccccn2)N1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C28H22N12O/c41-40(25-33-19-11-3-4-12-20(19)34-25)26-38-27(21-13-5-7-15-29-21)28(39-26,22-14-6-8-16-30-22)37-24(36-27)35-23-31-17-9-1-2-10-18(17)32-23/h1-16,41H,(H,33,34)(H,38,39)(H3,31,32,35,36,37)
• InChIKey: UJIHWZZIGUDRMO-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 167.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-yl)-N-[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]hydroxylamine?

The IUPAC name of N-(1H-benzimidazol-2-yl)-N-[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]hydroxylamine (CID 163453285) is N-(1H-benzimidazol-2-yl)-N-[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]hydroxylamine.

What is the SMILES notation for N-(1H-benzimidazol-2-yl)-N-[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]hydroxylamine?

The canonical SMILES for N-(1H-benzimidazol-2-yl)-N-[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]hydroxylamine is ON(C1=NC2(c3ccccn3)N=C(Nc3nc4ccccc4[nH]3)NC2(c2ccccn2)N1)c1nc2ccccc2[nH]1.

What is the InChIKey of N-(1H-benzimidazol-2-yl)-N-[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]hydroxylamine?

The InChIKey is UJIHWZZIGUDRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N12O/c41-40(25-33-19-11-3-4-12-20(19)34-25)26-38-27(21-13-5-7-15-29-21)28(39-26,22-14-6-8-16-30-22)37-24(36-27)35-23-31-17-9-1-2-10-18(17)32-23/h1-16,41H,(H,33,34)(H,38,39)(H3,31,32,35,36,37).

What are the key properties of N-(1H-benzimidazol-2-yl)-N-[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]hydroxylamine?

N-(1H-benzimidazol-2-yl)-N-[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]hydroxylamine has a molecular weight of 542.57 g/mol, XLogP of 3.16, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-yl)-N-[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]hydroxylamine is sourced from PubChem (CID 163453285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).