5-fluoro-2-nitroaniline;4-methoxybenzaldehyde;2-nitro-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyaniline;1,2,2,6,6-pentamethylpiperidin-4-ol;4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybenzene-1,2-diamine;6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-2-[4-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole

C96H138FN15O11 — CID 157194292

About 5-fluoro-2-nitroaniline;4-methoxybenzaldehyde;2-nitro-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyaniline;1,2,2,6,6-pentamethylpiperidin-4-ol;4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybenzene-1,2-diamine;6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-2-[4-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole

5-fluoro-2-nitroaniline;4-methoxybenzaldehyde;2-nitro-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyaniline;1,2,2,6,6-pentamethylpiperidin-4-ol;4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybenzene-1,2-diamine;6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-2-[4-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole (PubChem CID 157194292) has the molecular formula C96H138FN15O11 and a molecular weight of 1697.25 g/mol. Its IUPAC name is 5-fluoro-2-nitroaniline;4-methoxybenzaldehyde;2-nitro-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyaniline;1,2,2,6,6-pentamethylpiperidin-4-ol;4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybenzene-1,2-diamine;6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-2-[4-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 5-fluoro-2-nitroaniline;4-methoxybenzaldehyde;2-nitro-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyaniline;1,2,2,6,6-pentamethylpiperidin-4-ol;4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybenzene-1,2-diamine;6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-2-[4-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole
• PubChem CID: 157194292
• Molecular Formula: C96H138FN15O11
• Molecular Weight: 1697.25 g/mol
• Exact Mass: 1696.07
• IUPAC Name: 5-fluoro-2-nitroaniline;4-methoxybenzaldehyde;2-nitro-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyaniline;1,2,2,6,6-pentamethylpiperidin-4-ol;4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybenzene-1,2-diamine;6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-2-[4-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole
• SMILES: CN1C(C)(C)CC(O)CC1(C)C.CN1C(C)(C)CC(Oc2ccc(N)c(N)c2)CC1(C)C.CN1C(C)(C)CC(Oc2ccc([N+](=O)[O-])c(N)c2)CC1(C)C.CN1C(C)(C)CC(Oc2ccc3nc(-c4ccc(-c5nc6ccc(OC7CC(C)(C)N(C)C(C)(C)C7)cc6[nH]5)cc4)[nH]c3c2)CC1(C)C.COc1ccc(C=O)cc1.Nc1cc(F)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C40H52N6O2.C16H25N3O3.C16H27N3O.C10H21NO.C8H8O2.C6H5FN2O2/c1-37(2)21-29(22-38(3,4)45(37)9)47-27-15-17-31-33(19-27)43-35(41-31)25-11-13-26(14-12-25)36-42-32-18-16-28(20-34(32)44-36)48-30-23-39(5,6)46(10)40(7,8)24-30;1-15(2)9-12(10-16(3,4)18(15)5)22-11-6-7-14(19(20)21)13(17)8-11;1-15(2)9-12(10-16(3,4)19(15)5)20-11-6-7-13(17)14(18)8-11;1-9(2)6-8(12)7-10(3,4)11(9)5;1-10-8-4-2-7(6-9)3-5-8;7-4-1-2-6(9(10)11)5(8)3-4/h11-20,29-30H,21-24H2,1-10H3,(H,41,43)(H,42,44);6-8,12H,9-10,17H2,1-5H3;6-8,12H,9-10,17-18H2,1-5H3;8,12H,6-7H2,1-5H3;2-6H,1H3;1-3H,8H2
• InChIKey: AQBFRUIPJAHVOA-UHFFFAOYSA-N
• XLogP: 19.38
• TPSA: 347.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1697.25
LogP ≤ 5	19.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-nitroaniline;4-methoxybenzaldehyde;2-nitro-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyaniline;1,2,2,6,6-pentamethylpiperidin-4-ol;4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybenzene-1,2-diamine;6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-2-[4-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole?

The IUPAC name of 5-fluoro-2-nitroaniline;4-methoxybenzaldehyde;2-nitro-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyaniline;1,2,2,6,6-pentamethylpiperidin-4-ol;4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybenzene-1,2-diamine;6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-2-[4-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole (CID 157194292) is 5-fluoro-2-nitroaniline;4-methoxybenzaldehyde;2-nitro-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyaniline;1,2,2,6,6-pentamethylpiperidin-4-ol;4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybenzene-1,2-diamine;6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-2-[4-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole.

What is the SMILES notation for 5-fluoro-2-nitroaniline;4-methoxybenzaldehyde;2-nitro-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyaniline;1,2,2,6,6-pentamethylpiperidin-4-ol;4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybenzene-1,2-diamine;6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-2-[4-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole?

The canonical SMILES for 5-fluoro-2-nitroaniline;4-methoxybenzaldehyde;2-nitro-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyaniline;1,2,2,6,6-pentamethylpiperidin-4-ol;4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybenzene-1,2-diamine;6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-2-[4-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole is CN1C(C)(C)CC(O)CC1(C)C.CN1C(C)(C)CC(Oc2ccc(N)c(N)c2)CC1(C)C.CN1C(C)(C)CC(Oc2ccc([N+](=O)[O-])c(N)c2)CC1(C)C.CN1C(C)(C)CC(Oc2ccc3nc(-c4ccc(-c5nc6ccc(OC7CC(C)(C)N(C)C(C)(C)C7)cc6[nH]5)cc4)[nH]c3c2)CC1(C)C.COc1ccc(C=O)cc1.Nc1cc(F)ccc1[N+](=O)[O-].

What is the InChIKey of 5-fluoro-2-nitroaniline;4-methoxybenzaldehyde;2-nitro-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyaniline;1,2,2,6,6-pentamethylpiperidin-4-ol;4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybenzene-1,2-diamine;6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-2-[4-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole?

The InChIKey is AQBFRUIPJAHVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N6O2.C16H25N3O3.C16H27N3O.C10H21NO.C8H8O2.C6H5FN2O2/c1-37(2)21-29(22-38(3,4)45(37)9)47-27-15-17-31-33(19-27)43-35(41-31)25-11-13-26(14-12-25)36-42-32-18-16-28(20-34(32)44-36)48-30-23-39(5,6)46(10)40(7,8)24-30;1-15(2)9-12(10-16(3,4)18(15)5)22-11-6-7-14(19(20)21)13(17)8-11;1-15(2)9-12(10-16(3,4)19(15)5)20-11-6-7-13(17)14(18)8-11;1-9(2)6-8(12)7-10(3,4)11(9)5;1-10-8-4-2-7(6-9)3-5-8;7-4-1-2-6(9(10)11)5(8)3-4/h11-20,29-30H,21-24H2,1-10H3,(H,41,43)(H,42,44);6-8,12H,9-10,17H2,1-5H3;6-8,12H,9-10,17-18H2,1-5H3;8,12H,6-7H2,1-5H3;2-6H,1H3;1-3H,8H2.

What are the key properties of 5-fluoro-2-nitroaniline;4-methoxybenzaldehyde;2-nitro-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyaniline;1,2,2,6,6-pentamethylpiperidin-4-ol;4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybenzene-1,2-diamine;6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-2-[4-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole?

5-fluoro-2-nitroaniline;4-methoxybenzaldehyde;2-nitro-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyaniline;1,2,2,6,6-pentamethylpiperidin-4-ol;4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybenzene-1,2-diamine;6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-2-[4-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole has a molecular weight of 1697.25 g/mol, XLogP of 19.38, 14 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-nitroaniline;4-methoxybenzaldehyde;2-nitro-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyaniline;1,2,2,6,6-pentamethylpiperidin-4-ol;4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybenzene-1,2-diamine;6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-2-[4-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole is sourced from PubChem (CID 157194292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).