18-(4-tert-butyl-2-pyridinyl)-15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene

C67H50N6O — CID 176844639

About 18-(4-tert-butyl-2-pyridinyl)-15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene

18-(4-tert-butyl-2-pyridinyl)-15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene (PubChem CID 176844639) has the molecular formula C67H50N6O and a molecular weight of 955.18 g/mol. Its IUPAC name is 18-(4-tert-butyl-2-pyridinyl)-15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 18-(4-tert-butyl-2-pyridinyl)-15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene
• PubChem CID: 176844639
• Molecular Formula: C67H50N6O
• Molecular Weight: 955.18 g/mol
• Exact Mass: 954.40
• IUPAC Name: 18-(4-tert-butyl-2-pyridinyl)-15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene
• SMILES: Cn1c2ccccc2c2c3c4ccccc4n(-c4ccccc4)c3c3c(c4ccc(Oc5cccc(-[n+]6[c-]n(-c7c(-c8ccccc8)cccc7-c7ccccc7)cc6)c5)cc4n3-c3cc(C(C)(C)C)ccn3)c21
• InChI: InChI=1S/C67H50N6O/c1-67(2,3)46-36-37-68-59(40-46)73-58-42-50(74-49-27-18-26-48(41-49)70-38-39-71(43-70)63-51(44-20-8-5-9-21-44)30-19-31-52(63)45-22-10-6-11-23-45)34-35-55(58)62-64-60(53-28-14-16-32-56(53)69(64)4)61-54-29-15-17-33-57(54)72(65(61)66(62)73)47-24-12-7-13-25-47/h5-42H,1-4H3
• InChIKey: FUYPFQZVZKUWNT-UHFFFAOYSA-N
• XLogP: 16.21
• TPSA: 45.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.18
LogP ≤ 5	16.21
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-(4-tert-butyl-2-pyridinyl)-15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene?

The IUPAC name of 18-(4-tert-butyl-2-pyridinyl)-15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene (CID 176844639) is 18-(4-tert-butyl-2-pyridinyl)-15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene.

What is the SMILES notation for 18-(4-tert-butyl-2-pyridinyl)-15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene?

The canonical SMILES for 18-(4-tert-butyl-2-pyridinyl)-15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene is Cn1c2ccccc2c2c3c4ccccc4n(-c4ccccc4)c3c3c(c4ccc(Oc5cccc(-[n+]6[c-]n(-c7c(-c8ccccc8)cccc7-c7ccccc7)cc6)c5)cc4n3-c3cc(C(C)(C)C)ccn3)c21.

What is the InChIKey of 18-(4-tert-butyl-2-pyridinyl)-15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene?

The InChIKey is FUYPFQZVZKUWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H50N6O/c1-67(2,3)46-36-37-68-59(40-46)73-58-42-50(74-49-27-18-26-48(41-49)70-38-39-71(43-70)63-51(44-20-8-5-9-21-44)30-19-31-52(63)45-22-10-6-11-23-45)34-35-55(58)62-64-60(53-28-14-16-32-56(53)69(64)4)61-54-29-15-17-33-57(54)72(65(61)66(62)73)47-24-12-7-13-25-47/h5-42H,1-4H3.

What are the key properties of 18-(4-tert-butyl-2-pyridinyl)-15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene?

18-(4-tert-butyl-2-pyridinyl)-15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene has a molecular weight of 955.18 g/mol, XLogP of 16.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-tert-butyl-2-pyridinyl)-15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene is sourced from PubChem (CID 176844639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).