gallium;pyridine;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-7,8-dihydrocorrin-21,22,24-triide-3,17-dicarbaldehyde

C44H15F15GaN5O2 — CID 74012504

About gallium;pyridine;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-7,8-dihydrocorrin-21,22,24-triide-3,17-dicarbaldehyde

gallium;pyridine;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-7,8-dihydrocorrin-21,22,24-triide-3,17-dicarbaldehyde (PubChem CID 74012504) has the molecular formula C44H15F15GaN5O2 and a molecular weight of 1000.33 g/mol. Its IUPAC name is gallium;pyridine;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-7,8-dihydrocorrin-21,22,24-triide-3,17-dicarbaldehyde.

Molecular Properties

• Compound Name: gallium;pyridine;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-7,8-dihydrocorrin-21,22,24-triide-3,17-dicarbaldehyde
• PubChem CID: 74012504
• Molecular Formula: C44H15F15GaN5O2
• Molecular Weight: 1000.33 g/mol
• Exact Mass: 999.02
• IUPAC Name: gallium;pyridine;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-7,8-dihydrocorrin-21,22,24-triide-3,17-dicarbaldehyde
• SMILES: O=Cc1cc2[n-]c1c(-c1c(F)c(F)c(F)c(F)c1F)c1nc(c(-c3c(F)c(F)c(F)c(F)c3F)c3[n-]c(c(-c4c(F)c(F)c(F)c(F)c4F)c4[n-]c2cc4C=O)CC3)C=C1.[Ga+3].c1ccncc1
• InChI: InChI=1S/C39H12F15N4O2.C5H5N.Ga/c40-23-20(24(41)30(47)35(52)29(23)46)17-11-1-3-13(55-11)18(21-25(42)31(48)36(53)32(49)26(21)43)38-9(7-59)5-15(57-38)16-6-10(8-60)39(58-16)19(14-4-2-12(17)56-14)22-27(44)33(50)37(54)34(51)28(22)45;1-2-4-6-5-3-1;/h1,3,5-8H,2,4H2,(H2-,55,56,57,58,59,60);1-5H;/q-1;;+3/p-2
• InChIKey: WAEQJQNQELYMDY-UHFFFAOYSA-L
• XLogP: 10.50
• TPSA: 102.22 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.33
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 gallium;pyridine;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-7,8-dihydrocorrin-21,22,24-triide-3,17-dicarbaldehyde?

The IUPAC name of gallium;pyridine;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-7,8-dihydrocorrin-21,22,24-triide-3,17-dicarbaldehyde (CID 74012504) is gallium;pyridine;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-7,8-dihydrocorrin-21,22,24-triide-3,17-dicarbaldehyde.

What is the SMILES notation for gallium;pyridine;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-7,8-dihydrocorrin-21,22,24-triide-3,17-dicarbaldehyde?

The canonical SMILES for gallium;pyridine;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-7,8-dihydrocorrin-21,22,24-triide-3,17-dicarbaldehyde is O=Cc1cc2[n-]c1c(-c1c(F)c(F)c(F)c(F)c1F)c1nc(c(-c3c(F)c(F)c(F)c(F)c3F)c3[n-]c(c(-c4c(F)c(F)c(F)c(F)c4F)c4[n-]c2cc4C=O)CC3)C=C1.[Ga+3].c1ccncc1.

What is the InChIKey of gallium;pyridine;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-7,8-dihydrocorrin-21,22,24-triide-3,17-dicarbaldehyde?

The InChIKey is WAEQJQNQELYMDY-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H12F15N4O2.C5H5N.Ga/c40-23-20(24(41)30(47)35(52)29(23)46)17-11-1-3-13(55-11)18(21-25(42)31(48)36(53)32(49)26(21)43)38-9(7-59)5-15(57-38)16-6-10(8-60)39(58-16)19(14-4-2-12(17)56-14)22-27(44)33(50)37(54)34(51)28(22)45;1-2-4-6-5-3-1;/h1,3,5-8H,2,4H2,(H2-,55,56,57,58,59,60);1-5H;/q-1;;+3/p-2.

What are the key properties of gallium;pyridine;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-7,8-dihydrocorrin-21,22,24-triide-3,17-dicarbaldehyde?

gallium;pyridine;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-7,8-dihydrocorrin-21,22,24-triide-3,17-dicarbaldehyde has a molecular weight of 1000.33 g/mol, XLogP of 10.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for gallium;pyridine;5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-7,8-dihydrocorrin-21,22,24-triide-3,17-dicarbaldehyde is sourced from PubChem (CID 74012504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).