15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-19-(4-tert-butyl-2-pyridinyl)-8-oxa-15,19-diazahexacyclo[14.11.0.02,7.09,14.018,26.020,25]heptacosa-1(16),2,4,6,9,11,13,17,20,22,24,26-dodecaene

C64H47N5O — CID 163766756

About 15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-19-(4-tert-butyl-2-pyridinyl)-8-oxa-15,19-diazahexacyclo[14.11.0.02,7.09,14.018,26.020,25]heptacosa-1(16),2,4,6,9,11,13,17,20,22,24,26-dodecaene

15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-19-(4-tert-butyl-2-pyridinyl)-8-oxa-15,19-diazahexacyclo[14.11.0.02,7.09,14.018,26.020,25]heptacosa-1(16),2,4,6,9,11,13,17,20,22,24,26-dodecaene (PubChem CID 163766756) has the molecular formula C64H47N5O and a molecular weight of 912.18 g/mol. Its IUPAC name is 15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-19-(4-tert-butyl-2-pyridinyl)-8-oxa-15,19-diazahexacyclo[14.11.0.02,7.09,14.018,26.020,25]heptacosa-1(16),2,4,6,9,11,13,17,20,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-19-(4-tert-butyl-2-pyridinyl)-8-oxa-15,19-diazahexacyclo[14.11.0.02,7.09,14.018,26.020,25]heptacosa-1(16),2,4,6,9,11,13,17,20,22,24,26-dodecaene
• PubChem CID: 163766756
• Molecular Formula: C64H47N5O
• Molecular Weight: 912.18 g/mol
• Exact Mass: 911.44
• IUPAC Name: 15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-19-(4-tert-butyl-2-pyridinyl)-8-oxa-15,19-diazahexacyclo[14.11.0.02,7.09,14.018,26.020,25]heptacosa-1(16),2,4,6,9,11,13,17,20,22,24,26-dodecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(-n4c5ccccc5oc5ccccc5c5cc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6cc54)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C64H47N5O/c1-64(2,3)45-36-37-65-62(38-45)69-54-30-12-10-26-50(54)52-40-53-51-27-11-16-34-60(51)70-61-35-17-15-33-57(61)68(58(53)41-59(52)69)47-25-18-24-46(39-47)66-42-67(56-32-14-13-31-55(56)66)63-48(43-20-6-4-7-21-43)28-19-29-49(63)44-22-8-5-9-23-44/h4-41H,1-3H3/i4D,5D,6D,7D,8D,9D,20D,21D,22D,23D
• InChIKey: RDJRYOPGYKRSEA-FGNXNOBTSA-N
• XLogP: 15.80
• TPSA: 44.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.18
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-19-(4-tert-butyl-2-pyridinyl)-8-oxa-15,19-diazahexacyclo[14.11.0.02,7.09,14.018,26.020,25]heptacosa-1(16),2,4,6,9,11,13,17,20,22,24,26-dodecaene?

The IUPAC name of 15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-19-(4-tert-butyl-2-pyridinyl)-8-oxa-15,19-diazahexacyclo[14.11.0.02,7.09,14.018,26.020,25]heptacosa-1(16),2,4,6,9,11,13,17,20,22,24,26-dodecaene (CID 163766756) is 15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-19-(4-tert-butyl-2-pyridinyl)-8-oxa-15,19-diazahexacyclo[14.11.0.02,7.09,14.018,26.020,25]heptacosa-1(16),2,4,6,9,11,13,17,20,22,24,26-dodecaene.

What is the SMILES notation for 15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-19-(4-tert-butyl-2-pyridinyl)-8-oxa-15,19-diazahexacyclo[14.11.0.02,7.09,14.018,26.020,25]heptacosa-1(16),2,4,6,9,11,13,17,20,22,24,26-dodecaene?

The canonical SMILES for 15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-19-(4-tert-butyl-2-pyridinyl)-8-oxa-15,19-diazahexacyclo[14.11.0.02,7.09,14.018,26.020,25]heptacosa-1(16),2,4,6,9,11,13,17,20,22,24,26-dodecaene is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(-n4c5ccccc5oc5ccccc5c5cc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6cc54)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-19-(4-tert-butyl-2-pyridinyl)-8-oxa-15,19-diazahexacyclo[14.11.0.02,7.09,14.018,26.020,25]heptacosa-1(16),2,4,6,9,11,13,17,20,22,24,26-dodecaene?

The InChIKey is RDJRYOPGYKRSEA-FGNXNOBTSA-N. The full InChI is InChI=1S/C64H47N5O/c1-64(2,3)45-36-37-65-62(38-45)69-54-30-12-10-26-50(54)52-40-53-51-27-11-16-34-60(51)70-61-35-17-15-33-57(61)68(58(53)41-59(52)69)47-25-18-24-46(39-47)66-42-67(56-32-14-13-31-55(56)66)63-48(43-20-6-4-7-21-43)28-19-29-49(63)44-22-8-5-9-23-44/h4-41H,1-3H3/i4D,5D,6D,7D,8D,9D,20D,21D,22D,23D.

What are the key properties of 15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-19-(4-tert-butyl-2-pyridinyl)-8-oxa-15,19-diazahexacyclo[14.11.0.02,7.09,14.018,26.020,25]heptacosa-1(16),2,4,6,9,11,13,17,20,22,24,26-dodecaene?

15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-19-(4-tert-butyl-2-pyridinyl)-8-oxa-15,19-diazahexacyclo[14.11.0.02,7.09,14.018,26.020,25]heptacosa-1(16),2,4,6,9,11,13,17,20,22,24,26-dodecaene has a molecular weight of 912.18 g/mol, XLogP of 15.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-19-(4-tert-butyl-2-pyridinyl)-8-oxa-15,19-diazahexacyclo[14.11.0.02,7.09,14.018,26.020,25]heptacosa-1(16),2,4,6,9,11,13,17,20,22,24,26-dodecaene is sourced from PubChem (CID 163766756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).