dialuminum;bis(2,6-di(propan-2-yl)phenolate);oxygen(2-);bis(1-phenyl-4-(pyrrol-1-id-2-ylmethyl)piperazine);1,3-xylene

C62H80Al2N6O3 — CID 139201556

About dialuminum;bis(2,6-di(propan-2-yl)phenolate);oxygen(2-);bis(1-phenyl-4-(pyrrol-1-id-2-ylmethyl)piperazine);1,3-xylene

dialuminum;bis(2,6-di(propan-2-yl)phenolate);oxygen(2-);bis(1-phenyl-4-(pyrrol-1-id-2-ylmethyl)piperazine);1,3-xylene (PubChem CID 139201556) has the molecular formula C62H80Al2N6O3 and a molecular weight of 1011.33 g/mol. Its IUPAC name is dialuminum;bis(2,6-di(propan-2-yl)phenolate);oxygen(2-);bis(1-phenyl-4-(pyrrol-1-id-2-ylmethyl)piperazine);1,3-xylene.

Molecular Properties

• Compound Name: dialuminum;bis(2,6-di(propan-2-yl)phenolate);oxygen(2-);bis(1-phenyl-4-(pyrrol-1-id-2-ylmethyl)piperazine);1,3-xylene
• PubChem CID: 139201556
• Molecular Formula: C62H80Al2N6O3
• Molecular Weight: 1011.33 g/mol
• Exact Mass: 1010.59
• IUPAC Name: dialuminum;bis(2,6-di(propan-2-yl)phenolate);oxygen(2-);bis(1-phenyl-4-(pyrrol-1-id-2-ylmethyl)piperazine);1,3-xylene
• SMILES: CC(C)c1cccc(C(C)C)c1[O-].CC(C)c1cccc(C(C)C)c1[O-].Cc1cccc(C)c1.[Al+3].[Al+3].[O-2].c1ccc(N2CCN(Cc3ccc[n-]3)CC2)cc1.c1ccc(N2CCN(Cc3ccc[n-]3)CC2)cc1
• InChI: InChI=1S/2C15H18N3.2C12H18O.C8H10.2Al.O/c2*1-2-6-15(7-3-1)18-11-9-17(10-12-18)13-14-5-4-8-16-14;2*1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-7-4-3-5-8(2)6-7;;;/h2*1-8H,9-13H2;2*5-9,13H,1-4H3;3-6H,1-2H3;;;/q2*-1;;;;2*+3;-2/p-2
• InChIKey: UNQOVEWZCVMEIM-UHFFFAOYSA-L
• XLogP: 11.37
• TPSA: 115.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.33
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of dialuminum;bis(2,6-di(propan-2-yl)phenolate);oxygen(2-);bis(1-phenyl-4-(pyrrol-1-id-2-ylmethyl)piperazine);1,3-xylene?

The IUPAC name of dialuminum;bis(2,6-di(propan-2-yl)phenolate);oxygen(2-);bis(1-phenyl-4-(pyrrol-1-id-2-ylmethyl)piperazine);1,3-xylene (CID 139201556) is dialuminum;bis(2,6-di(propan-2-yl)phenolate);oxygen(2-);bis(1-phenyl-4-(pyrrol-1-id-2-ylmethyl)piperazine);1,3-xylene.

What is the SMILES notation for dialuminum;bis(2,6-di(propan-2-yl)phenolate);oxygen(2-);bis(1-phenyl-4-(pyrrol-1-id-2-ylmethyl)piperazine);1,3-xylene?

The canonical SMILES for dialuminum;bis(2,6-di(propan-2-yl)phenolate);oxygen(2-);bis(1-phenyl-4-(pyrrol-1-id-2-ylmethyl)piperazine);1,3-xylene is CC(C)c1cccc(C(C)C)c1[O-].CC(C)c1cccc(C(C)C)c1[O-].Cc1cccc(C)c1.[Al+3].[Al+3].[O-2].c1ccc(N2CCN(Cc3ccc[n-]3)CC2)cc1.c1ccc(N2CCN(Cc3ccc[n-]3)CC2)cc1.

What is the InChIKey of dialuminum;bis(2,6-di(propan-2-yl)phenolate);oxygen(2-);bis(1-phenyl-4-(pyrrol-1-id-2-ylmethyl)piperazine);1,3-xylene?

The InChIKey is UNQOVEWZCVMEIM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H18N3.2C12H18O.C8H10.2Al.O/c2*1-2-6-15(7-3-1)18-11-9-17(10-12-18)13-14-5-4-8-16-14;2*1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-7-4-3-5-8(2)6-7;;;/h2*1-8H,9-13H2;2*5-9,13H,1-4H3;3-6H,1-2H3;;;/q2*-1;;;;2*+3;-2/p-2.

What are the key properties of dialuminum;bis(2,6-di(propan-2-yl)phenolate);oxygen(2-);bis(1-phenyl-4-(pyrrol-1-id-2-ylmethyl)piperazine);1,3-xylene?

dialuminum;bis(2,6-di(propan-2-yl)phenolate);oxygen(2-);bis(1-phenyl-4-(pyrrol-1-id-2-ylmethyl)piperazine);1,3-xylene has a molecular weight of 1011.33 g/mol, XLogP of 11.37, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dialuminum;bis(2,6-di(propan-2-yl)phenolate);oxygen(2-);bis(1-phenyl-4-(pyrrol-1-id-2-ylmethyl)piperazine);1,3-xylene is sourced from PubChem (CID 139201556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).