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

C51H34N6O — CID 176844842

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

6-[3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-18,27-diphenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene (PubChem CID 176844842) has the molecular formula C51H34N6O and a molecular weight of 746.87 g/mol. Its IUPAC name is 6-[3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-18,27-diphenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 6-[3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-18,27-diphenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene
• PubChem CID: 176844842
• Molecular Formula: C51H34N6O
• Molecular Weight: 746.87 g/mol
• Exact Mass: 746.28
• IUPAC Name: 6-[3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-18,27-diphenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene
• SMILES: Cn1[c-][n+](-c2cccc(Oc3ccc4c5c6c(c7ccccc7n6-c6ccccc6)c6c(c7ccccc7n6-c6ccccc6)c5n(-c5ccccn5)c4c3)c2)cc1
• InChI: InChI=1S/C51H34N6O/c1-53-29-30-54(33-53)36-19-14-20-37(31-36)58-38-26-27-41-44(32-38)57(45-25-12-13-28-52-45)51-47-40-22-9-11-24-43(40)55(34-15-4-2-5-16-34)49(47)46-39-21-8-10-23-42(39)56(50(46)48(41)51)35-17-6-3-7-18-35/h2-32H,1H3
• InChIKey: XJEFXJACYFOIMU-UHFFFAOYSA-N
• XLogP: 11.58
• TPSA: 45.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.87
LogP ≤ 5	11.58
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 6-[3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-18,27-diphenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene?

The IUPAC name of 6-[3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-18,27-diphenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene (CID 176844842) is 6-[3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-18,27-diphenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene.

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

The canonical SMILES for 6-[3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-18,27-diphenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene is Cn1[c-][n+](-c2cccc(Oc3ccc4c5c6c(c7ccccc7n6-c6ccccc6)c6c(c7ccccc7n6-c6ccccc6)c5n(-c5ccccn5)c4c3)c2)cc1.

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

The InChIKey is XJEFXJACYFOIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N6O/c1-53-29-30-54(33-53)36-19-14-20-37(31-36)58-38-26-27-41-44(32-38)57(45-25-12-13-28-52-45)51-47-40-22-9-11-24-43(40)55(34-15-4-2-5-16-34)49(47)46-39-21-8-10-23-42(39)56(50(46)48(41)51)35-17-6-3-7-18-35/h2-32H,1H3.

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

6-[3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-18,27-diphenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene has a molecular weight of 746.87 g/mol, XLogP of 11.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-18,27-diphenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene is sourced from PubChem (CID 176844842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).