formic acid;4-methoxy-2-methyl-5-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]aniline

C39H45N7O5 — CID 145089484

About formic acid;4-methoxy-2-methyl-5-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]aniline

formic acid;4-methoxy-2-methyl-5-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]aniline (PubChem CID 145089484) has the molecular formula C39H45N7O5 and a molecular weight of 691.83 g/mol. Its IUPAC name is formic acid;4-methoxy-2-methyl-5-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]aniline.

Molecular Properties

• Compound Name: formic acid;4-methoxy-2-methyl-5-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]aniline
• PubChem CID: 145089484
• Molecular Formula: C39H45N7O5
• Molecular Weight: 691.83 g/mol
• Exact Mass: 691.35
• IUPAC Name: formic acid;4-methoxy-2-methyl-5-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]aniline
• SMILES: COc1cc(C)c(N)cc1OCCCCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1.O=CO
• InChI: InChI=1S/C38H43N7O3.CH2O2/c1-25-21-35(46-3)36(24-30(25)39)48-20-6-4-5-19-47-29-11-7-26(8-12-29)37-40-31-13-9-27(22-33(31)42-37)38-41-32-14-10-28(23-34(32)43-38)45-17-15-44(2)16-18-45;2-1-3/h7-14,21-24H,4-6,15-20,39H2,1-3H3,(H,40,42)(H,41,43);1H,(H,2,3)
• InChIKey: QBPLVGPDENXBAY-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 154.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.83
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formic acid;4-methoxy-2-methyl-5-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]aniline?

The IUPAC name of formic acid;4-methoxy-2-methyl-5-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]aniline (CID 145089484) is formic acid;4-methoxy-2-methyl-5-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]aniline.

What is the SMILES notation for formic acid;4-methoxy-2-methyl-5-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]aniline?

The canonical SMILES for formic acid;4-methoxy-2-methyl-5-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]aniline is COc1cc(C)c(N)cc1OCCCCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1.O=CO.

What is the InChIKey of formic acid;4-methoxy-2-methyl-5-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]aniline?

The InChIKey is QBPLVGPDENXBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N7O3.CH2O2/c1-25-21-35(46-3)36(24-30(25)39)48-20-6-4-5-19-47-29-11-7-26(8-12-29)37-40-31-13-9-27(22-33(31)42-37)38-41-32-14-10-28(23-34(32)43-38)45-17-15-44(2)16-18-45;2-1-3/h7-14,21-24H,4-6,15-20,39H2,1-3H3,(H,40,42)(H,41,43);1H,(H,2,3).

What are the key properties of formic acid;4-methoxy-2-methyl-5-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]aniline?

formic acid;4-methoxy-2-methyl-5-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]aniline has a molecular weight of 691.83 g/mol, XLogP of 6.75, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;4-methoxy-2-methyl-5-[5-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]pentoxy]aniline is sourced from PubChem (CID 145089484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).