1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium

C47H51N2O+ — CID 176822722

About 1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium

1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium (PubChem CID 176822722) has the molecular formula C47H51N2O+ and a molecular weight of 659.94 g/mol. Its IUPAC name is 1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium.

Molecular Properties

• Compound Name: 1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
• PubChem CID: 176822722
• Molecular Formula: C47H51N2O+
• Molecular Weight: 659.94 g/mol
• Exact Mass: 659.40
• IUPAC Name: 1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
• SMILES: Cc1c2c(c3c(oc4ccccc43)c1-c1n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c3ccccc3[n+]1C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C47H51N2O/c1-28(2)34-26-32(31-18-12-11-13-19-31)27-35(29(3)4)43(34)49-37-22-16-15-21-36(37)48(10)45(49)39-30(5)41-42(47(8,9)25-24-46(41,6)7)40-33-20-14-17-23-38(33)50-44(39)40/h11-23,26-29H,24-25H2,1-10H3/q+1
• InChIKey: ZCSWOZQOMBPTTA-UHFFFAOYSA-N
• XLogP: 12.59
• TPSA: 21.95 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.94
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium?

The IUPAC name of 1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium (CID 176822722) is 1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium.

What is the SMILES notation for 1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium?

The canonical SMILES for 1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium is Cc1c2c(c3c(oc4ccccc43)c1-c1n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c3ccccc3[n+]1C)C(C)(C)CCC2(C)C.

What is the InChIKey of 1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium?

The InChIKey is ZCSWOZQOMBPTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51N2O/c1-28(2)34-26-32(31-18-12-11-13-19-31)27-35(29(3)4)43(34)49-37-22-16-15-21-36(37)48(10)45(49)39-30(5)41-42(47(8,9)25-24-46(41,6)7)40-33-20-14-17-23-38(33)50-44(39)40/h11-23,26-29H,24-25H2,1-10H3/q+1.

What are the key properties of 1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium?

1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium has a molecular weight of 659.94 g/mol, XLogP of 12.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium is sourced from PubChem (CID 176822722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).