15-[2-(2,4-difluorophenyl)imidazol-1-yl]-7-ethyl-10-[7-ethyl-14-(2-phenyl-4,5-dihydroimidazol-1-yl)-4,5,11,13,15-pentaza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,12,14-pentaen-4-yl]-3-methyl-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene

C44H43F2N16+ — CID 123680646

About 15-[2-(2,4-difluorophenyl)imidazol-1-yl]-7-ethyl-10-[7-ethyl-14-(2-phenyl-4,5-dihydroimidazol-1-yl)-4,5,11,13,15-pentaza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,12,14-pentaen-4-yl]-3-methyl-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene

15-[2-(2,4-difluorophenyl)imidazol-1-yl]-7-ethyl-10-[7-ethyl-14-(2-phenyl-4,5-dihydroimidazol-1-yl)-4,5,11,13,15-pentaza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,12,14-pentaen-4-yl]-3-methyl-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene (PubChem CID 123680646) has the molecular formula C44H43F2N16+ and a molecular weight of 833.94 g/mol. Its IUPAC name is 15-[2-(2,4-difluorophenyl)imidazol-1-yl]-7-ethyl-10-[7-ethyl-14-(2-phenyl-4,5-dihydroimidazol-1-yl)-4,5,11,13,15-pentaza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,12,14-pentaen-4-yl]-3-methyl-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene.

Molecular Properties

• Compound Name: 15-[2-(2,4-difluorophenyl)imidazol-1-yl]-7-ethyl-10-[7-ethyl-14-(2-phenyl-4,5-dihydroimidazol-1-yl)-4,5,11,13,15-pentaza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,12,14-pentaen-4-yl]-3-methyl-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene
• PubChem CID: 123680646
• Molecular Formula: C44H43F2N16+
• Molecular Weight: 833.94 g/mol
• Exact Mass: 833.38
• IUPAC Name: 15-[2-(2,4-difluorophenyl)imidazol-1-yl]-7-ethyl-10-[7-ethyl-14-(2-phenyl-4,5-dihydroimidazol-1-yl)-4,5,11,13,15-pentaza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,12,14-pentaen-4-yl]-3-methyl-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene
• SMILES: CCC12CCC(n3c[n+]4c(n3)C3(CC)CCCN3c3nc(N5CCN=C5c5ccccc5)ncc3-4)CN1c1nc(-n3ccnc3-c3ccc(F)cc3F)ncc1-n1c(C)nnc12
• InChI: InChI=1S/C44H43F2N16/c1-4-43-15-9-19-59(43)37-33(23-49-41(51-37)56-20-17-47-35(56)28-10-7-6-8-11-28)58-26-61(55-40(43)58)30-14-16-44(5-2)39-54-53-27(3)62(39)34-24-50-42(52-38(34)60(44)25-30)57-21-18-48-36(57)31-13-12-29(45)22-32(31)46/h6-8,10-13,18,21-24,26,30H,4-5,9,14-17,19-20,25H2,1-3H3/q+1
• InChIKey: WZPCBRUPIBEVDA-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 143.87 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.94
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-[2-(2,4-difluorophenyl)imidazol-1-yl]-7-ethyl-10-[7-ethyl-14-(2-phenyl-4,5-dihydroimidazol-1-yl)-4,5,11,13,15-pentaza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,12,14-pentaen-4-yl]-3-methyl-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene?

The IUPAC name of 15-[2-(2,4-difluorophenyl)imidazol-1-yl]-7-ethyl-10-[7-ethyl-14-(2-phenyl-4,5-dihydroimidazol-1-yl)-4,5,11,13,15-pentaza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,12,14-pentaen-4-yl]-3-methyl-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene (CID 123680646) is 15-[2-(2,4-difluorophenyl)imidazol-1-yl]-7-ethyl-10-[7-ethyl-14-(2-phenyl-4,5-dihydroimidazol-1-yl)-4,5,11,13,15-pentaza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,12,14-pentaen-4-yl]-3-methyl-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene.

What is the SMILES notation for 15-[2-(2,4-difluorophenyl)imidazol-1-yl]-7-ethyl-10-[7-ethyl-14-(2-phenyl-4,5-dihydroimidazol-1-yl)-4,5,11,13,15-pentaza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,12,14-pentaen-4-yl]-3-methyl-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene?

The canonical SMILES for 15-[2-(2,4-difluorophenyl)imidazol-1-yl]-7-ethyl-10-[7-ethyl-14-(2-phenyl-4,5-dihydroimidazol-1-yl)-4,5,11,13,15-pentaza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,12,14-pentaen-4-yl]-3-methyl-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene is CCC12CCC(n3c[n+]4c(n3)C3(CC)CCCN3c3nc(N5CCN=C5c5ccccc5)ncc3-4)CN1c1nc(-n3ccnc3-c3ccc(F)cc3F)ncc1-n1c(C)nnc12.

What is the InChIKey of 15-[2-(2,4-difluorophenyl)imidazol-1-yl]-7-ethyl-10-[7-ethyl-14-(2-phenyl-4,5-dihydroimidazol-1-yl)-4,5,11,13,15-pentaza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,12,14-pentaen-4-yl]-3-methyl-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene?

The InChIKey is WZPCBRUPIBEVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43F2N16/c1-4-43-15-9-19-59(43)37-33(23-49-41(51-37)56-20-17-47-35(56)28-10-7-6-8-11-28)58-26-61(55-40(43)58)30-14-16-44(5-2)39-54-53-27(3)62(39)34-24-50-42(52-38(34)60(44)25-30)57-21-18-48-36(57)31-13-12-29(45)22-32(31)46/h6-8,10-13,18,21-24,26,30H,4-5,9,14-17,19-20,25H2,1-3H3/q+1.

What are the key properties of 15-[2-(2,4-difluorophenyl)imidazol-1-yl]-7-ethyl-10-[7-ethyl-14-(2-phenyl-4,5-dihydroimidazol-1-yl)-4,5,11,13,15-pentaza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,12,14-pentaen-4-yl]-3-methyl-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene?

15-[2-(2,4-difluorophenyl)imidazol-1-yl]-7-ethyl-10-[7-ethyl-14-(2-phenyl-4,5-dihydroimidazol-1-yl)-4,5,11,13,15-pentaza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,12,14-pentaen-4-yl]-3-methyl-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene has a molecular weight of 833.94 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[2-(2,4-difluorophenyl)imidazol-1-yl]-7-ethyl-10-[7-ethyl-14-(2-phenyl-4,5-dihydroimidazol-1-yl)-4,5,11,13,15-pentaza-2-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,12,14-pentaen-4-yl]-3-methyl-2,4,5,12,14,16-hexazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,13,15-pentaene is sourced from PubChem (CID 123680646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).