15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-18-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(17),13,15,19,22,24,26-dodecaene

C63H42N6O — CID 176844596

About 15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-18-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(17),13,15,19,22,24,26-dodecaene

15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-18-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(17),13,15,19,22,24,26-dodecaene (PubChem CID 176844596) has the molecular formula C63H42N6O and a molecular weight of 899.07 g/mol. Its IUPAC name is 15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-18-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(17),13,15,19,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-18-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(17),13,15,19,22,24,26-dodecaene
• PubChem CID: 176844596
• Molecular Formula: C63H42N6O
• Molecular Weight: 899.07 g/mol
• Exact Mass: 898.34
• IUPAC Name: 15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-18-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(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-c3ccccn3)c21
• InChI: InChI=1S/C63H42N6O/c1-65-53-31-13-11-27-50(53)57-58-51-28-12-14-32-54(51)68(44-23-9-4-10-24-44)62(58)63-59(61(57)65)52-35-34-47(40-55(52)69(63)56-33-15-16-36-64-56)70-46-26-17-25-45(39-46)66-37-38-67(41-66)60-48(42-19-5-2-6-20-42)29-18-30-49(60)43-21-7-3-8-22-43/h2-40H,1H3
• InChIKey: QOMUULRTGARMJS-UHFFFAOYSA-N
• XLogP: 14.91
• TPSA: 45.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.07
LogP ≤ 5	14.91
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 15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-18-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(17),13,15,19,22,24,26-dodecaene?

The IUPAC name of 15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-18-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(17),13,15,19,22,24,26-dodecaene (CID 176844596) is 15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-18-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(17),13,15,19,22,24,26-dodecaene.

What is the SMILES notation for 15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-18-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(17),13,15,19,22,24,26-dodecaene?

The canonical SMILES for 15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-18-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(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-c3ccccn3)c21.

What is the InChIKey of 15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-18-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(17),13,15,19,22,24,26-dodecaene?

The InChIKey is QOMUULRTGARMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H42N6O/c1-65-53-31-13-11-27-50(53)57-58-51-28-12-14-32-54(51)68(44-23-9-4-10-24-44)62(58)63-59(61(57)65)52-35-34-47(40-55(52)69(63)56-33-15-16-36-64-56)70-46-26-17-25-45(39-46)66-37-38-67(41-66)60-48(42-19-5-2-6-20-42)29-18-30-49(60)43-21-7-3-8-22-43/h2-40H,1H3.

What are the key properties of 15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-18-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(17),13,15,19,22,24,26-dodecaene?

15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-18-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(17),13,15,19,22,24,26-dodecaene has a molecular weight of 899.07 g/mol, XLogP of 14.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-18-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(17),13,15,19,22,24,26-dodecaene is sourced from PubChem (CID 176844596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).