aluminum;bis(pyridine);[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-22,24-diid-3-ylidene]methanolate

C48H20AlF15N6O — CID 74822009

About aluminum;bis(pyridine);[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-22,24-diid-3-ylidene]methanolate

aluminum;bis(pyridine);[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-22,24-diid-3-ylidene]methanolate (PubChem CID 74822009) has the molecular formula C48H20AlF15N6O and a molecular weight of 1008.68 g/mol. Its IUPAC name is aluminum;bis(pyridine);[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-22,24-diid-3-ylidene]methanolate.

Molecular Properties

• Compound Name: aluminum;bis(pyridine);[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-22,24-diid-3-ylidene]methanolate
• PubChem CID: 74822009
• Molecular Formula: C48H20AlF15N6O
• Molecular Weight: 1008.68 g/mol
• Exact Mass: 1008.13
• IUPAC Name: aluminum;bis(pyridine);[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-22,24-diid-3-ylidene]methanolate
• SMILES: [Al+3].[O-]C=C1C=C2N=C1/C(c1c(F)c(F)c(F)c(F)c1F)=c1/cc/c([n-]1)=C(\c1c(F)c(F)c(F)c(F)c1F)C1=N/C(=C(/c3c(F)c(F)c(F)c(F)c3F)c3ccc2[n-]3)CC1.c1ccncc1.c1ccncc1
• InChI: InChI=1S/C38H11F15N4O.2C5H5N.Al/c39-23-20(24(40)30(46)35(51)29(23)45)17-11-2-1-10(54-11)16-7-9(8-58)38(57-16)19(22-27(43)33(49)37(53)34(50)28(22)44)15-6-5-14(56-15)18(13-4-3-12(17)55-13)21-25(41)31(47)36(52)32(48)26(21)42;2*1-2-4-6-5-3-1;/h1-2,5-8H,3-4H2,(H-2,54,55,56,57,58);2*1-5H;/q-2;;;+3/p-1
• InChIKey: OGBYVCKCRIFHMN-UHFFFAOYSA-M
• XLogP: 8.62
• TPSA: 101.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.68
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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 aluminum;bis(pyridine);[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-22,24-diid-3-ylidene]methanolate?

The IUPAC name of aluminum;bis(pyridine);[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-22,24-diid-3-ylidene]methanolate (CID 74822009) is aluminum;bis(pyridine);[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-22,24-diid-3-ylidene]methanolate.

What is the SMILES notation for aluminum;bis(pyridine);[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-22,24-diid-3-ylidene]methanolate?

The canonical SMILES for aluminum;bis(pyridine);[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-22,24-diid-3-ylidene]methanolate is [Al+3].[O-]C=C1C=C2N=C1/C(c1c(F)c(F)c(F)c(F)c1F)=c1/cc/c([n-]1)=C(\c1c(F)c(F)c(F)c(F)c1F)C1=N/C(=C(/c3c(F)c(F)c(F)c(F)c3F)c3ccc2[n-]3)CC1.c1ccncc1.c1ccncc1.

What is the InChIKey of aluminum;bis(pyridine);[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-22,24-diid-3-ylidene]methanolate?

The InChIKey is OGBYVCKCRIFHMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H11F15N4O.2C5H5N.Al/c39-23-20(24(40)30(46)35(51)29(23)45)17-11-2-1-10(54-11)16-7-9(8-58)38(57-16)19(22-27(43)33(49)37(53)34(50)28(22)44)15-6-5-14(56-15)18(13-4-3-12(17)55-13)21-25(41)31(47)36(52)32(48)26(21)42;2*1-2-4-6-5-3-1;/h1-2,5-8H,3-4H2,(H-2,54,55,56,57,58);2*1-5H;/q-2;;;+3/p-1.

What are the key properties of aluminum;bis(pyridine);[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-22,24-diid-3-ylidene]methanolate?

aluminum;bis(pyridine);[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-22,24-diid-3-ylidene]methanolate has a molecular weight of 1008.68 g/mol, XLogP of 8.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for aluminum;bis(pyridine);[5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-12,13-dihydrocorrin-22,24-diid-3-ylidene]methanolate is sourced from PubChem (CID 74822009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).