10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-5-(2,3,5,6-tetrafluoro-4-pyrazol-1-ylphenyl)-21,22-dihydroporphyrin

C47H13F19N6 — CID 10510239

About 10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-5-(2,3,5,6-tetrafluoro-4-pyrazol-1-ylphenyl)-21,22-dihydroporphyrin

10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-5-(2,3,5,6-tetrafluoro-4-pyrazol-1-ylphenyl)-21,22-dihydroporphyrin (PubChem CID 10510239) has the molecular formula C47H13F19N6 and a molecular weight of 1022.62 g/mol. Its IUPAC name is 10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-5-(2,3,5,6-tetrafluoro-4-pyrazol-1-ylphenyl)-21,22-dihydroporphyrin.

Molecular Properties

• Compound Name: 10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-5-(2,3,5,6-tetrafluoro-4-pyrazol-1-ylphenyl)-21,22-dihydroporphyrin
• PubChem CID: 10510239
• Molecular Formula: C47H13F19N6
• Molecular Weight: 1022.62 g/mol
• Exact Mass: 1022.09
• IUPAC Name: 10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-5-(2,3,5,6-tetrafluoro-4-pyrazol-1-ylphenyl)-21,22-dihydroporphyrin
• 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(-n5cccn5)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc2C=C4)C=C3)c(F)c1F
• InChI: InChI=1S/C47H13F19N6/c48-28-24(29(49)37(57)42(62)36(28)56)20-12-2-4-14(68-12)21(25-30(50)38(58)43(63)39(59)31(25)51)16-6-8-18(70-16)23(27-34(54)45(65)47(46(66)35(27)55)72-11-1-10-67-72)19-9-7-17(71-19)22(15-5-3-13(20)69-15)26-32(52)40(60)44(64)41(61)33(26)53/h1-11,70-71H/b20-12+,20-13+,21-14+,21-16+,22-15+,22-17+,23-18+,23-19+
• InChIKey: HDZZXIKIGXPOSW-RQZYISBESA-N
• XLogP: 14.15
• TPSA: 75.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1022.62
LogP ≤ 5	14.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-5-(2,3,5,6-tetrafluoro-4-pyrazol-1-ylphenyl)-21,22-dihydroporphyrin?

The IUPAC name of 10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-5-(2,3,5,6-tetrafluoro-4-pyrazol-1-ylphenyl)-21,22-dihydroporphyrin (CID 10510239) is 10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-5-(2,3,5,6-tetrafluoro-4-pyrazol-1-ylphenyl)-21,22-dihydroporphyrin.

What is the SMILES notation for 10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-5-(2,3,5,6-tetrafluoro-4-pyrazol-1-ylphenyl)-21,22-dihydroporphyrin?

The canonical SMILES for 10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-5-(2,3,5,6-tetrafluoro-4-pyrazol-1-ylphenyl)-21,22-dihydroporphyrin 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(-n5cccn5)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc2C=C4)C=C3)c(F)c1F.

What is the InChIKey of 10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-5-(2,3,5,6-tetrafluoro-4-pyrazol-1-ylphenyl)-21,22-dihydroporphyrin?

The InChIKey is HDZZXIKIGXPOSW-RQZYISBESA-N. The full InChI is InChI=1S/C47H13F19N6/c48-28-24(29(49)37(57)42(62)36(28)56)20-12-2-4-14(68-12)21(25-30(50)38(58)43(63)39(59)31(25)51)16-6-8-18(70-16)23(27-34(54)45(65)47(46(66)35(27)55)72-11-1-10-67-72)19-9-7-17(71-19)22(15-5-3-13(20)69-15)26-32(52)40(60)44(64)41(61)33(26)53/h1-11,70-71H/b20-12+,20-13+,21-14+,21-16+,22-15+,22-17+,23-18+,23-19+.

What are the key properties of 10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-5-(2,3,5,6-tetrafluoro-4-pyrazol-1-ylphenyl)-21,22-dihydroporphyrin?

10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-5-(2,3,5,6-tetrafluoro-4-pyrazol-1-ylphenyl)-21,22-dihydroporphyrin has a molecular weight of 1022.62 g/mol, XLogP of 14.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-5-(2,3,5,6-tetrafluoro-4-pyrazol-1-ylphenyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 10510239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).