2,7,12-tris(2,3,4,5,6-pentafluorophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene

C33H8F15N3 — CID 102382676

About 2,7,12-tris(2,3,4,5,6-pentafluorophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene

2,7,12-tris(2,3,4,5,6-pentafluorophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene (PubChem CID 102382676) has the molecular formula C33H8F15N3 and a molecular weight of 731.42 g/mol. Its IUPAC name is 2,7,12-tris(2,3,4,5,6-pentafluorophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene.

Molecular Properties

• Compound Name: 2,7,12-tris(2,3,4,5,6-pentafluorophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene
• PubChem CID: 102382676
• Molecular Formula: C33H8F15N3
• Molecular Weight: 731.42 g/mol
• Exact Mass: 731.05
• IUPAC Name: 2,7,12-tris(2,3,4,5,6-pentafluorophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene
• SMILES: Fc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)c(F)c1F
• InChI: InChI=1S/C33H8F15N3/c34-19-16(20(35)26(41)31(46)25(19)40)13-7-1-2-8(49-7)14(17-21(36)27(42)32(47)28(43)22(17)37)10-5-6-12(51-10)15(11-4-3-9(13)50-11)18-23(38)29(44)33(48)30(45)24(18)39/h1-6,49-50H/b13-7-,13-9+,14-8-,14-10+,15-11+,15-12+
• InChIKey: WRZXPUZGEFKNEE-FZXNMELISA-N
• XLogP: 10.74
• TPSA: 44.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.42
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

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 2,7,12-tris(2,3,4,5,6-pentafluorophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene?

The IUPAC name of 2,7,12-tris(2,3,4,5,6-pentafluorophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene (CID 102382676) is 2,7,12-tris(2,3,4,5,6-pentafluorophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene.

What is the SMILES notation for 2,7,12-tris(2,3,4,5,6-pentafluorophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene?

The canonical SMILES for 2,7,12-tris(2,3,4,5,6-pentafluorophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene is Fc1c(F)c(F)c(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc2[nH]4)C=C3)c(F)c1F.

What is the InChIKey of 2,7,12-tris(2,3,4,5,6-pentafluorophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene?

The InChIKey is WRZXPUZGEFKNEE-FZXNMELISA-N. The full InChI is InChI=1S/C33H8F15N3/c34-19-16(20(35)26(41)31(46)25(19)40)13-7-1-2-8(49-7)14(17-21(36)27(42)32(47)28(43)22(17)37)10-5-6-12(51-10)15(11-4-3-9(13)50-11)18-23(38)29(44)33(48)30(45)24(18)39/h1-6,49-50H/b13-7-,13-9+,14-8-,14-10+,15-11+,15-12+.

What are the key properties of 2,7,12-tris(2,3,4,5,6-pentafluorophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene?

2,7,12-tris(2,3,4,5,6-pentafluorophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene has a molecular weight of 731.42 g/mol, XLogP of 10.74, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7,12-tris(2,3,4,5,6-pentafluorophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene is sourced from PubChem (CID 102382676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).