9-(4-tert-butyl-2-pyridinyl)-6-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-18,27-dimethyl-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

C62H48N6O — CID 176844629

About 9-(4-tert-butyl-2-pyridinyl)-6-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-18,27-dimethyl-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

9-(4-tert-butyl-2-pyridinyl)-6-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-18,27-dimethyl-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 176844629) has the molecular formula C62H48N6O and a molecular weight of 893.11 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-6-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-18,27-dimethyl-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: 9-(4-tert-butyl-2-pyridinyl)-6-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-18,27-dimethyl-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: 176844629
• Molecular Formula: C62H48N6O
• Molecular Weight: 893.11 g/mol
• Exact Mass: 892.39
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-6-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-18,27-dimethyl-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: Cn1c2ccccc2c2c1c1c3ccc(Oc4cccc(-[n+]5[c-]n(-c6c(-c7ccccc7)cccc6-c6ccccc6)cc5)c4)cc3n(-c3cc(C(C)(C)C)ccn3)c1c1c3ccccc3n(C)c21
• InChI: InChI=1S/C62H48N6O/c1-62(2,3)42-32-33-63-54(36-42)68-53-38-45(30-31-50(53)57-60-55(48-24-12-14-28-51(48)64(60)4)59-56(61(57)68)49-25-13-15-29-52(49)65(59)5)69-44-23-16-22-43(37-44)66-34-35-67(39-66)58-46(40-18-8-6-9-19-40)26-17-27-47(58)41-20-10-7-11-21-41/h6-38H,1-5H3
• InChIKey: GXJQDHQCYODWPH-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 45.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.11
LogP ≤ 5	14.76
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-(4-tert-butyl-2-pyridinyl)-6-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-18,27-dimethyl-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 9-(4-tert-butyl-2-pyridinyl)-6-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-18,27-dimethyl-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 176844629) is 9-(4-tert-butyl-2-pyridinyl)-6-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-18,27-dimethyl-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 9-(4-tert-butyl-2-pyridinyl)-6-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-18,27-dimethyl-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 9-(4-tert-butyl-2-pyridinyl)-6-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-18,27-dimethyl-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 Cn1c2ccccc2c2c1c1c3ccc(Oc4cccc(-[n+]5[c-]n(-c6c(-c7ccccc7)cccc6-c6ccccc6)cc5)c4)cc3n(-c3cc(C(C)(C)C)ccn3)c1c1c3ccccc3n(C)c21.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-6-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-18,27-dimethyl-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 GXJQDHQCYODWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H48N6O/c1-62(2,3)42-32-33-63-54(36-42)68-53-38-45(30-31-50(53)57-60-55(48-24-12-14-28-51(48)64(60)4)59-56(61(57)68)49-25-13-15-29-52(49)65(59)5)69-44-23-16-22-43(37-44)66-34-35-67(39-66)58-46(40-18-8-6-9-19-40)26-17-27-47(58)41-20-10-7-11-21-41/h6-38H,1-5H3.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-6-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-18,27-dimethyl-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?

9-(4-tert-butyl-2-pyridinyl)-6-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-18,27-dimethyl-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 893.11 g/mol, XLogP of 14.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-6-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-18,27-dimethyl-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 176844629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).