2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-5-[6-[3-[2-[3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]propyl-methylamino]ethyl-methylamino]propoxy]-1H-benzimidazol-2-yl]phenol

C60H69FN12O5 — CID 142596750

About 2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-5-[6-[3-[2-[3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]propyl-methylamino]ethyl-methylamino]propoxy]-1H-benzimidazol-2-yl]phenol

2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-5-[6-[3-[2-[3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]propyl-methylamino]ethyl-methylamino]propoxy]-1H-benzimidazol-2-yl]phenol (PubChem CID 142596750) has the molecular formula C60H69FN12O5 and a molecular weight of 1057.29 g/mol. Its IUPAC name is 2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-5-[6-[3-[2-[3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]propyl-methylamino]ethyl-methylamino]propoxy]-1H-benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-5-[6-[3-[2-[3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]propyl-methylamino]ethyl-methylamino]propoxy]-1H-benzimidazol-2-yl]phenol
• PubChem CID: 142596750
• Molecular Formula: C60H69FN12O5
• Molecular Weight: 1057.29 g/mol
• Exact Mass: 1056.55
• IUPAC Name: 2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-5-[6-[3-[2-[3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]propyl-methylamino]ethyl-methylamino]propoxy]-1H-benzimidazol-2-yl]phenol
• SMILES: CN(C)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCN(C)CCN(C)CCCOc6ccc7nc(-c8ccc(-c9nc%10ccc(OCCCN(C)C)cc%10[nH]9)c(F)c8)[nH]c7c6)cc5[nH]4)cc3O)[nH]c2c1
• InChI: InChI=1S/C60H69FN12O5/c1-70(2)23-7-29-75-43-15-21-50-54(37-43)68-59(64-50)45-17-11-39(33-47(45)61)57-62-48-19-13-41(35-52(48)66-57)77-31-9-25-72(5)27-28-73(6)26-10-32-78-42-14-20-49-53(36-42)67-58(63-49)40-12-18-46(56(74)34-40)60-65-51-22-16-44(38-55(51)69-60)76-30-8-24-71(3)4/h11-22,33-38,74H,7-10,23-32H2,1-6H3,(H,62,66)(H,63,67)(H,64,68)(H,65,69)
• InChIKey: NZCCTEDYGBPBNQ-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 184.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.29
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-5-[6-[3-[2-[3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]propyl-methylamino]ethyl-methylamino]propoxy]-1H-benzimidazol-2-yl]phenol?

The IUPAC name of 2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-5-[6-[3-[2-[3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]propyl-methylamino]ethyl-methylamino]propoxy]-1H-benzimidazol-2-yl]phenol (CID 142596750) is 2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-5-[6-[3-[2-[3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]propyl-methylamino]ethyl-methylamino]propoxy]-1H-benzimidazol-2-yl]phenol.

What is the SMILES notation for 2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-5-[6-[3-[2-[3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]propyl-methylamino]ethyl-methylamino]propoxy]-1H-benzimidazol-2-yl]phenol?

The canonical SMILES for 2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-5-[6-[3-[2-[3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]propyl-methylamino]ethyl-methylamino]propoxy]-1H-benzimidazol-2-yl]phenol is CN(C)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCN(C)CCN(C)CCCOc6ccc7nc(-c8ccc(-c9nc%10ccc(OCCCN(C)C)cc%10[nH]9)c(F)c8)[nH]c7c6)cc5[nH]4)cc3O)[nH]c2c1.

What is the InChIKey of 2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-5-[6-[3-[2-[3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]propyl-methylamino]ethyl-methylamino]propoxy]-1H-benzimidazol-2-yl]phenol?

The InChIKey is NZCCTEDYGBPBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H69FN12O5/c1-70(2)23-7-29-75-43-15-21-50-54(37-43)68-59(64-50)45-17-11-39(33-47(45)61)57-62-48-19-13-41(35-52(48)66-57)77-31-9-25-72(5)27-28-73(6)26-10-32-78-42-14-20-49-53(36-42)67-58(63-49)40-12-18-46(56(74)34-40)60-65-51-22-16-44(38-55(51)69-60)76-30-8-24-71(3)4/h11-22,33-38,74H,7-10,23-32H2,1-6H3,(H,62,66)(H,63,67)(H,64,68)(H,65,69).

What are the key properties of 2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-5-[6-[3-[2-[3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]propyl-methylamino]ethyl-methylamino]propoxy]-1H-benzimidazol-2-yl]phenol?

2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-5-[6-[3-[2-[3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]propyl-methylamino]ethyl-methylamino]propoxy]-1H-benzimidazol-2-yl]phenol has a molecular weight of 1057.29 g/mol, XLogP of 10.47, 27 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-5-[6-[3-[2-[3-[[2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]-3-fluorophenyl]-3H-benzimidazol-5-yl]oxy]propyl-methylamino]ethyl-methylamino]propoxy]-1H-benzimidazol-2-yl]phenol is sourced from PubChem (CID 142596750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).