9-methyl-18-phenyl-24-[3-(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-21-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene

C51H34N6O — CID 176844631

About 9-methyl-18-phenyl-24-[3-(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-21-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene

9-methyl-18-phenyl-24-[3-(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-21-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene (PubChem CID 176844631) has the molecular formula C51H34N6O and a molecular weight of 746.87 g/mol. Its IUPAC name is 9-methyl-18-phenyl-24-[3-(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-21-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 9-methyl-18-phenyl-24-[3-(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-21-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
• PubChem CID: 176844631
• Molecular Formula: C51H34N6O
• Molecular Weight: 746.87 g/mol
• Exact Mass: 746.28
• IUPAC Name: 9-methyl-18-phenyl-24-[3-(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-21-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
• SMILES: Cn1c2ccccc2c2c3c4ccc(Oc5cccc(-[n+]6[c-]n(-c7ccccc7)cc6)c5)cc4n(-c4ccccn4)c3c3c(c4ccccc4n3-c3ccccc3)c21
• InChI: InChI=1S/C51H34N6O/c1-53-42-23-10-8-21-39(42)46-47-41-27-26-38(58-37-20-14-19-36(31-37)55-30-29-54(33-55)34-15-4-2-5-16-34)32-44(41)57(45-25-12-13-28-52-45)50(47)51-48(49(46)53)40-22-9-11-24-43(40)56(51)35-17-6-3-7-18-35/h2-32H,1H3
• InChIKey: JIXMYBASMICKQF-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 9-methyl-18-phenyl-24-[3-(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-21-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene?

The IUPAC name of 9-methyl-18-phenyl-24-[3-(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-21-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene (CID 176844631) is 9-methyl-18-phenyl-24-[3-(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-21-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene.

What is the SMILES notation for 9-methyl-18-phenyl-24-[3-(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-21-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene?

The canonical SMILES for 9-methyl-18-phenyl-24-[3-(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-21-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene is Cn1c2ccccc2c2c3c4ccc(Oc5cccc(-[n+]6[c-]n(-c7ccccc7)cc6)c5)cc4n(-c4ccccn4)c3c3c(c4ccccc4n3-c3ccccc3)c21.

What is the InChIKey of 9-methyl-18-phenyl-24-[3-(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-21-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene?

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

What are the key properties of 9-methyl-18-phenyl-24-[3-(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-21-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene?

9-methyl-18-phenyl-24-[3-(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-21-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),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 9-methyl-18-phenyl-24-[3-(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-21-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene is sourced from PubChem (CID 176844631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).