2-[2-bromo-4-[3-bromo-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide

C35H33Br2N7O — CID 165051541

About 2-[2-bromo-4-[3-bromo-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide

2-[2-bromo-4-[3-bromo-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide (PubChem CID 165051541) has the molecular formula C35H33Br2N7O and a molecular weight of 727.51 g/mol. Its IUPAC name is 2-[2-bromo-4-[3-bromo-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[3-bromo-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
• PubChem CID: 165051541
• Molecular Formula: C35H33Br2N7O
• Molecular Weight: 727.51 g/mol
• Exact Mass: 725.11
• IUPAC Name: 2-[2-bromo-4-[3-bromo-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
• SMILES: C=C(NC(C)C)c1ccc2nc(-c3ccc(Oc4ccc(-c5nc6ccc(/C(N)=N/C(C)C)cc6[nH]5)c(Br)c4)cc3Br)[nH]c2c1
• InChI: InChI=1S/C35H33Br2N7O/c1-18(2)39-20(5)21-6-12-29-31(14-21)43-34(41-29)25-10-8-23(16-27(25)36)45-24-9-11-26(28(37)17-24)35-42-30-13-7-22(15-32(30)44-35)33(38)40-19(3)4/h6-19,39H,5H2,1-4H3,(H2,38,40)(H,41,43)(H,42,44)
• InChIKey: SKPXNLZQTAUOJM-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 117.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.51
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[3-bromo-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?

The IUPAC name of 2-[2-bromo-4-[3-bromo-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide (CID 165051541) is 2-[2-bromo-4-[3-bromo-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide.

What is the SMILES notation for 2-[2-bromo-4-[3-bromo-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?

The canonical SMILES for 2-[2-bromo-4-[3-bromo-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide is C=C(NC(C)C)c1ccc2nc(-c3ccc(Oc4ccc(-c5nc6ccc(/C(N)=N/C(C)C)cc6[nH]5)c(Br)c4)cc3Br)[nH]c2c1.

What is the InChIKey of 2-[2-bromo-4-[3-bromo-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?

The InChIKey is SKPXNLZQTAUOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33Br2N7O/c1-18(2)39-20(5)21-6-12-29-31(14-21)43-34(41-29)25-10-8-23(16-27(25)36)45-24-9-11-26(28(37)17-24)35-42-30-13-7-22(15-32(30)44-35)33(38)40-19(3)4/h6-19,39H,5H2,1-4H3,(H2,38,40)(H,41,43)(H,42,44).

What are the key properties of 2-[2-bromo-4-[3-bromo-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?

2-[2-bromo-4-[3-bromo-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide has a molecular weight of 727.51 g/mol, XLogP of 9.17, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[3-bromo-4-[6-[1-(propan-2-ylamino)ethenyl]-1H-benzimidazol-2-yl]phenoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 165051541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).