6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18-methyl-21-phenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene

C67H44N6O — CID 176844804

About 6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18-methyl-21-phenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene

6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18-methyl-21-phenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 176844804) has the molecular formula C67H44N6O and a molecular weight of 949.13 g/mol. Its IUPAC name is 6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18-methyl-21-phenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18-methyl-21-phenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
• PubChem CID: 176844804
• Molecular Formula: C67H44N6O
• Molecular Weight: 949.13 g/mol
• Exact Mass: 948.36
• IUPAC Name: 6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18-methyl-21-phenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
• SMILES: Cn1c2ccccc2c2c1c1c(c3ccccc3n1-c1ccccc1)c1c3ccc(Oc4cccc(-[n+]5[c-]n(-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)c4)cc3n(-c3ccccn3)c12
• InChI: InChI=1S/C67H44N6O/c1-69-55-33-13-11-29-52(55)63-65-61(62-53-30-12-14-34-56(53)72(67(62)66(63)69)46-25-9-4-10-26-46)54-39-38-49(42-59(54)73(65)60-37-17-18-40-68-60)74-48-28-19-27-47(41-48)70-43-71(58-36-16-15-35-57(58)70)64-50(44-21-5-2-6-22-44)31-20-32-51(64)45-23-7-3-8-24-45/h2-42H,1H3
• InChIKey: HCSAAAOLRAVVNR-UHFFFAOYSA-N
• XLogP: 16.07
• 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	949.13
LogP ≤ 5	16.07
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-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18-methyl-21-phenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?

The IUPAC name of 6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18-methyl-21-phenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene (CID 176844804) is 6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18-methyl-21-phenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene.

What is the SMILES notation for 6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18-methyl-21-phenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?

The canonical SMILES for 6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18-methyl-21-phenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene is Cn1c2ccccc2c2c1c1c(c3ccccc3n1-c1ccccc1)c1c3ccc(Oc4cccc(-[n+]5[c-]n(-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)c4)cc3n(-c3ccccn3)c12.

What is the InChIKey of 6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18-methyl-21-phenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?

The InChIKey is HCSAAAOLRAVVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H44N6O/c1-69-55-33-13-11-29-52(55)63-65-61(62-53-30-12-14-34-56(53)72(67(62)66(63)69)46-25-9-4-10-26-46)54-39-38-49(42-59(54)73(65)60-37-17-18-40-68-60)74-48-28-19-27-47(41-48)70-43-71(58-36-16-15-35-57(58)70)64-50(44-21-5-2-6-22-44)31-20-32-51(64)45-23-7-3-8-24-45/h2-42H,1H3.

What are the key properties of 6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18-methyl-21-phenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene?

6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18-methyl-21-phenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 949.13 g/mol, XLogP of 16.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18-methyl-21-phenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 176844804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).