6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-12-(trideuteriomethyl)-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene

C47H42N3O+ — CID 176823410

About 6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-12-(trideuteriomethyl)-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene

6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-12-(trideuteriomethyl)-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene (PubChem CID 176823410) has the molecular formula C47H42N3O+ and a molecular weight of 667.89 g/mol. Its IUPAC name is 6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-12-(trideuteriomethyl)-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-12-(trideuteriomethyl)-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene
• PubChem CID: 176823410
• Molecular Formula: C47H42N3O+
• Molecular Weight: 667.89 g/mol
• Exact Mass: 667.35
• IUPAC Name: 6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-12-(trideuteriomethyl)-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene
• SMILES: [2H]C([2H])([2H])c1nc2oc3c(-c4n(-c5c(C(C)C)cc(-c6ccccc6)cc5C(C)C)c5ccccc5[n+]4C)c(C)ccc3c2c2c1ccc1ccccc12
• InChI: InChI=1S/C47H42N3O/c1-27(2)37-25-33(31-15-9-8-10-16-31)26-38(28(3)4)44(37)50-40-20-14-13-19-39(40)49(7)47(50)41-29(5)21-23-36-43-42-34(30(6)48-46(43)51-45(36)41)24-22-32-17-11-12-18-35(32)42/h8-28H,1-7H3/q+1/i6D3
• InChIKey: QNOUMQVLCPVFLX-UNLAWSRZSA-N
• XLogP: 12.25
• TPSA: 34.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.89
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-12-(trideuteriomethyl)-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene?

The IUPAC name of 6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-12-(trideuteriomethyl)-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene (CID 176823410) is 6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-12-(trideuteriomethyl)-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene.

What is the SMILES notation for 6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-12-(trideuteriomethyl)-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene?

The canonical SMILES for 6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-12-(trideuteriomethyl)-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene is [2H]C([2H])([2H])c1nc2oc3c(-c4n(-c5c(C(C)C)cc(-c6ccccc6)cc5C(C)C)c5ccccc5[n+]4C)c(C)ccc3c2c2c1ccc1ccccc12.

What is the InChIKey of 6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-12-(trideuteriomethyl)-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene?

The InChIKey is QNOUMQVLCPVFLX-UNLAWSRZSA-N. The full InChI is InChI=1S/C47H42N3O/c1-27(2)37-25-33(31-15-9-8-10-16-31)26-38(28(3)4)44(37)50-40-20-14-13-19-39(40)49(7)47(50)41-29(5)21-23-36-43-42-34(30(6)48-46(43)51-45(36)41)24-22-32-17-11-12-18-35(32)42/h8-28H,1-7H3/q+1/i6D3.

What are the key properties of 6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-12-(trideuteriomethyl)-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene?

6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-12-(trideuteriomethyl)-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene has a molecular weight of 667.89 g/mol, XLogP of 12.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-12-(trideuteriomethyl)-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene is sourced from PubChem (CID 176823410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).