tetramethyl 5-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-3-yl]benzene-1,2,3,4-tetracarboxylate

C51H23F15N4O8 — CID 102135517

About tetramethyl 5-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-3-yl]benzene-1,2,3,4-tetracarboxylate

tetramethyl 5-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-3-yl]benzene-1,2,3,4-tetracarboxylate (PubChem CID 102135517) has the molecular formula C51H23F15N4O8 and a molecular weight of 1104.73 g/mol. Its IUPAC name is tetramethyl 5-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-3-yl]benzene-1,2,3,4-tetracarboxylate.

Molecular Properties

• Compound Name: tetramethyl 5-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-3-yl]benzene-1,2,3,4-tetracarboxylate
• PubChem CID: 102135517
• Molecular Formula: C51H23F15N4O8
• Molecular Weight: 1104.73 g/mol
• Exact Mass: 1104.13
• IUPAC Name: tetramethyl 5-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-3-yl]benzene-1,2,3,4-tetracarboxylate
• SMILES: COC(=O)c1cc(-c2cc3[nH]c2c(-c2c(F)c(F)c(F)c(F)c2F)c2nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc3[nH]4)C=C2)c(C(=O)OC)c(C(=O)OC)c1C(=O)OC
• InChI: InChI=1S/C51H23F15N4O8/c1-75-48(71)15-11-13(23(49(72)76-2)28(51(74)78-4)24(15)50(73)77-3)14-12-22-16-5-6-17(67-16)25(29-32(52)38(58)44(64)39(59)33(29)53)18-7-8-19(68-18)26(30-34(54)40(60)45(65)41(61)35(30)55)20-9-10-21(69-20)27(47(14)70-22)31-36(56)42(62)46(66)43(63)37(31)57/h5-12,67-68,70H,1-4H3/b22-16-,25-17+,25-18+,26-19+,26-20+,27-21-,47-27+
• InChIKey: ZDVHAFZPUZRVJQ-WYGYLXGSSA-N
• XLogP: 12.60
• TPSA: 165.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1104.73
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 tetramethyl 5-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-3-yl]benzene-1,2,3,4-tetracarboxylate?

The IUPAC name of tetramethyl 5-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-3-yl]benzene-1,2,3,4-tetracarboxylate (CID 102135517) is tetramethyl 5-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-3-yl]benzene-1,2,3,4-tetracarboxylate.

What is the SMILES notation for tetramethyl 5-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-3-yl]benzene-1,2,3,4-tetracarboxylate?

The canonical SMILES for tetramethyl 5-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-3-yl]benzene-1,2,3,4-tetracarboxylate is COC(=O)c1cc(-c2cc3[nH]c2c(-c2c(F)c(F)c(F)c(F)c2F)c2nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc3[nH]4)C=C2)c(C(=O)OC)c(C(=O)OC)c1C(=O)OC.

What is the InChIKey of tetramethyl 5-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-3-yl]benzene-1,2,3,4-tetracarboxylate?

The InChIKey is ZDVHAFZPUZRVJQ-WYGYLXGSSA-N. The full InChI is InChI=1S/C51H23F15N4O8/c1-75-48(71)15-11-13(23(49(72)76-2)28(51(74)78-4)24(15)50(73)77-3)14-12-22-16-5-6-17(67-16)25(29-32(52)38(58)44(64)39(59)33(29)53)18-7-8-19(68-18)26(30-34(54)40(60)45(65)41(61)35(30)55)20-9-10-21(69-20)27(47(14)70-22)31-36(56)42(62)46(66)43(63)37(31)57/h5-12,67-68,70H,1-4H3/b22-16-,25-17+,25-18+,26-19+,26-20+,27-21-,47-27+.

What are the key properties of tetramethyl 5-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-3-yl]benzene-1,2,3,4-tetracarboxylate?

tetramethyl 5-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-3-yl]benzene-1,2,3,4-tetracarboxylate has a molecular weight of 1104.73 g/mol, XLogP of 12.60, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tetramethyl 5-[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-21H-corrin-3-yl]benzene-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 102135517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).