methyl 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-3-carboxylate

C39H15F15N4O2 — CID 10170338

About methyl 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-3-carboxylate

methyl 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-3-carboxylate (PubChem CID 10170338) has the molecular formula C39H15F15N4O2 and a molecular weight of 856.54 g/mol. Its IUPAC name is methyl 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-3-carboxylate
• PubChem CID: 10170338
• Molecular Formula: C39H15F15N4O2
• Molecular Weight: 856.54 g/mol
• Exact Mass: 856.10
• IUPAC Name: methyl 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-3-carboxylate
• SMILES: COC(=O)c1cc2[nH]c1c(-c1c(F)c(F)c(F)c(F)c1F)c1ccc([nH]1)c(-c1c(F)c(F)c(F)c(F)c1F)c1nc(c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)CC1
• InChI: InChI=1S/C39H15F15N4O2/c1-60-39(59)9-8-16-10-2-3-11(55-10)17(20-23(40)29(46)35(52)30(47)24(20)41)12-4-5-13(56-12)18(21-25(42)31(48)36(53)32(49)26(21)43)14-6-7-15(57-14)19(38(9)58-16)22-27(44)33(50)37(54)34(51)28(22)45/h2-3,6-8,55,57-58H,4-5H2,1H3/b16-10-,17-11+,17-12+,18-13+,18-14+,19-15-,38-19+
• InChIKey: AAGXOXOAGFZPHO-CJZCGIQXSA-N
• XLogP: 11.18
• TPSA: 86.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.54
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 methyl 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-3-carboxylate?

The IUPAC name of methyl 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-3-carboxylate (CID 10170338) is methyl 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-3-carboxylate.

What is the SMILES notation for methyl 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-3-carboxylate?

The canonical SMILES for methyl 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-3-carboxylate is COC(=O)c1cc2[nH]c1c(-c1c(F)c(F)c(F)c(F)c1F)c1ccc([nH]1)c(-c1c(F)c(F)c(F)c(F)c1F)c1nc(c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc2[nH]3)CC1.

What is the InChIKey of methyl 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-3-carboxylate?

The InChIKey is AAGXOXOAGFZPHO-CJZCGIQXSA-N. The full InChI is InChI=1S/C39H15F15N4O2/c1-60-39(59)9-8-16-10-2-3-11(55-10)17(20-23(40)29(46)35(52)30(47)24(20)41)12-4-5-13(56-12)18(21-25(42)31(48)36(53)32(49)26(21)43)14-6-7-15(57-14)19(38(9)58-16)22-27(44)33(50)37(54)34(51)28(22)45/h2-3,6-8,55,57-58H,4-5H2,1H3/b16-10-,17-11+,17-12+,18-13+,18-14+,19-15-,38-19+.

What are the key properties of methyl 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-3-carboxylate?

methyl 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-3-carboxylate has a molecular weight of 856.54 g/mol, XLogP of 11.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-13,21,22,24-tetrahydro-12H-corrin-3-carboxylate is sourced from PubChem (CID 10170338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).