21-(4-tert-butyl-2-pyridinyl)-24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-9,18-dimethyl-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

C66H50N6O — CID 176844909

About 21-(4-tert-butyl-2-pyridinyl)-24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-9,18-dimethyl-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

21-(4-tert-butyl-2-pyridinyl)-24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-9,18-dimethyl-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 176844909) has the molecular formula C66H50N6O and a molecular weight of 943.17 g/mol. Its IUPAC name is 21-(4-tert-butyl-2-pyridinyl)-24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-9,18-dimethyl-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: 21-(4-tert-butyl-2-pyridinyl)-24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-9,18-dimethyl-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: 176844909
• Molecular Formula: C66H50N6O
• Molecular Weight: 943.17 g/mol
• Exact Mass: 942.40
• IUPAC Name: 21-(4-tert-butyl-2-pyridinyl)-24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-9,18-dimethyl-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(-c7c(-c8ccccc8)cccc7-c7ccccc7)c7ccccc76)c5)cc4n(-c4cc(C(C)(C)C)ccn4)c3c3c(c4ccccc4n3C)c21
• InChI: InChI=1S/C66H50N6O/c1-66(2,3)44-36-37-67-58(38-44)72-57-40-47(34-35-52(57)60-59-50-26-12-14-30-53(50)68(4)63(59)61-51-27-13-15-31-54(51)69(5)64(61)65(60)72)73-46-25-18-24-45(39-46)70-41-71(56-33-17-16-32-55(56)70)62-48(42-20-8-6-9-21-42)28-19-29-49(62)43-22-10-7-11-23-43/h6-40H,1-5H3
• InChIKey: BBAULWIRBXVREK-UHFFFAOYSA-N
• XLogP: 15.91
• TPSA: 45.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.17
LogP ≤ 5	15.91
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 21-(4-tert-butyl-2-pyridinyl)-24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-9,18-dimethyl-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 21-(4-tert-butyl-2-pyridinyl)-24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-9,18-dimethyl-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 176844909) is 21-(4-tert-butyl-2-pyridinyl)-24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-9,18-dimethyl-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 21-(4-tert-butyl-2-pyridinyl)-24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-9,18-dimethyl-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 21-(4-tert-butyl-2-pyridinyl)-24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-9,18-dimethyl-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(-c7c(-c8ccccc8)cccc7-c7ccccc7)c7ccccc76)c5)cc4n(-c4cc(C(C)(C)C)ccn4)c3c3c(c4ccccc4n3C)c21.

What is the InChIKey of 21-(4-tert-butyl-2-pyridinyl)-24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-9,18-dimethyl-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 BBAULWIRBXVREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H50N6O/c1-66(2,3)44-36-37-67-58(38-44)72-57-40-47(34-35-52(57)60-59-50-26-12-14-30-53(50)68(4)63(59)61-51-27-13-15-31-54(51)69(5)64(61)65(60)72)73-46-25-18-24-45(39-46)70-41-71(56-33-17-16-32-55(56)70)62-48(42-20-8-6-9-21-42)28-19-29-49(62)43-22-10-7-11-23-43/h6-40H,1-5H3.

What are the key properties of 21-(4-tert-butyl-2-pyridinyl)-24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-9,18-dimethyl-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?

21-(4-tert-butyl-2-pyridinyl)-24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-9,18-dimethyl-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 943.17 g/mol, XLogP of 15.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(4-tert-butyl-2-pyridinyl)-24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-9,18-dimethyl-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 176844909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).