18-methyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-27-phenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene

C50H34N6O — CID 176844864

About 18-methyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-27-phenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene

18-methyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-27-phenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene (PubChem CID 176844864) has the molecular formula C50H34N6O and a molecular weight of 734.86 g/mol. Its IUPAC name is 18-methyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-27-phenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 18-methyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-27-phenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene
• PubChem CID: 176844864
• Molecular Formula: C50H34N6O
• Molecular Weight: 734.86 g/mol
• Exact Mass: 734.28
• IUPAC Name: 18-methyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-27-phenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene
• SMILES: Cn1[c-][n+](-c2cccc(Oc3ccc4c5c6c(c7ccccc7n6-c6ccccc6)c6c(c7ccccc7n6C)c5n(-c5ccccn5)c4c3)c2)c2ccccc21
• InChI: InChI=1S/C50H34N6O/c1-52-31-54(42-24-11-10-23-41(42)52)33-17-14-18-34(29-33)57-35-26-27-38-43(30-35)56(44-25-12-13-28-51-44)50-45-36-19-6-8-21-39(36)53(2)48(45)46-37-20-7-9-22-40(37)55(49(46)47(38)50)32-15-4-3-5-16-32/h3-30H,1-2H3
• InChIKey: BZZXBVLQPPQHDG-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 45.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.86
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-methyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-27-phenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene?

The IUPAC name of 18-methyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-27-phenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene (CID 176844864) is 18-methyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-27-phenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene.

What is the SMILES notation for 18-methyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-27-phenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene?

The canonical SMILES for 18-methyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-27-phenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene is Cn1[c-][n+](-c2cccc(Oc3ccc4c5c6c(c7ccccc7n6-c6ccccc6)c6c(c7ccccc7n6C)c5n(-c5ccccn5)c4c3)c2)c2ccccc21.

What is the InChIKey of 18-methyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-27-phenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene?

The InChIKey is BZZXBVLQPPQHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N6O/c1-52-31-54(42-24-11-10-23-41(42)52)33-17-14-18-34(29-33)57-35-26-27-38-43(30-35)56(44-25-12-13-28-51-44)50-45-36-19-6-8-21-39(36)53(2)48(45)46-37-20-7-9-22-40(37)55(49(46)47(38)50)32-15-4-3-5-16-32/h3-30H,1-2H3.

What are the key properties of 18-methyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-27-phenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene?

18-methyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-27-phenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene has a molecular weight of 734.86 g/mol, XLogP of 11.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-methyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-27-phenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene is sourced from PubChem (CID 176844864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).