12-(2,3,4,5,6-pentafluorophenyl)-6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-16-oxa-2,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene

C46H22F5N5O — CID 163980952

About 12-(2,3,4,5,6-pentafluorophenyl)-6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-16-oxa-2,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene

12-(2,3,4,5,6-pentafluorophenyl)-6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-16-oxa-2,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene (PubChem CID 163980952) has the molecular formula C46H22F5N5O and a molecular weight of 755.71 g/mol. Its IUPAC name is 12-(2,3,4,5,6-pentafluorophenyl)-6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-16-oxa-2,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene.

Molecular Properties

• Compound Name: 12-(2,3,4,5,6-pentafluorophenyl)-6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-16-oxa-2,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene
• PubChem CID: 163980952
• Molecular Formula: C46H22F5N5O
• Molecular Weight: 755.71 g/mol
• Exact Mass: 755.17
• IUPAC Name: 12-(2,3,4,5,6-pentafluorophenyl)-6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-16-oxa-2,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene
• SMILES: Fc1c(F)c(F)c(-c2ccc3oc4c(nc5c(-n6c7ccccc7c7c8ccccc8c8c9ccccc9n(-c9ccccc9)c8c76)ccnn54)c3c2)c(F)c1F
• InChI: InChI=1S/C46H22F5N5O/c47-37-34(38(48)40(50)41(51)39(37)49)23-18-19-33-29(22-23)42-46(57-33)56-45(53-42)32(20-21-52-56)55-31-17-9-7-15-28(31)36-26-13-5-4-12-25(26)35-27-14-6-8-16-30(27)54(43(35)44(36)55)24-10-2-1-3-11-24/h1-22H
• InChIKey: SYIIUOGJLRVIHF-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 53.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.71
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-(2,3,4,5,6-pentafluorophenyl)-6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-16-oxa-2,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene?

The IUPAC name of 12-(2,3,4,5,6-pentafluorophenyl)-6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-16-oxa-2,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene (CID 163980952) is 12-(2,3,4,5,6-pentafluorophenyl)-6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-16-oxa-2,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene.

What is the SMILES notation for 12-(2,3,4,5,6-pentafluorophenyl)-6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-16-oxa-2,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene?

The canonical SMILES for 12-(2,3,4,5,6-pentafluorophenyl)-6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-16-oxa-2,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene is Fc1c(F)c(F)c(-c2ccc3oc4c(nc5c(-n6c7ccccc7c7c8ccccc8c8c9ccccc9n(-c9ccccc9)c8c76)ccnn54)c3c2)c(F)c1F.

What is the InChIKey of 12-(2,3,4,5,6-pentafluorophenyl)-6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-16-oxa-2,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene?

The InChIKey is SYIIUOGJLRVIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H22F5N5O/c47-37-34(38(48)40(50)41(51)39(37)49)23-18-19-33-29(22-23)42-46(57-33)56-45(53-42)32(20-21-52-56)55-31-17-9-7-15-28(31)36-26-13-5-4-12-25(26)35-27-14-6-8-16-30(27)54(43(35)44(36)55)24-10-2-1-3-11-24/h1-22H.

What are the key properties of 12-(2,3,4,5,6-pentafluorophenyl)-6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-16-oxa-2,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene?

12-(2,3,4,5,6-pentafluorophenyl)-6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-16-oxa-2,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene has a molecular weight of 755.71 g/mol, XLogP of 12.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(2,3,4,5,6-pentafluorophenyl)-6-(24-phenyl-3,24-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-3-yl)-16-oxa-2,3,8-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),3,5,7,10(15),11,13-heptaene is sourced from PubChem (CID 163980952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).