dicopper;bis((Z)-4-oxopent-2-en-2-olate);bis(3-[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine)

C54H44Cu2N8O4 — CID 139197586

About dicopper;bis((Z)-4-oxopent-2-en-2-olate);bis(3-[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine)

dicopper;bis((Z)-4-oxopent-2-en-2-olate);bis(3-[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine) (PubChem CID 139197586) has the molecular formula C54H44Cu2N8O4 and a molecular weight of 996.09 g/mol. Its IUPAC name is dicopper;bis((Z)-4-oxopent-2-en-2-olate);bis(3-[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine).

Molecular Properties

• Compound Name: dicopper;bis((Z)-4-oxopent-2-en-2-olate);bis(3-[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine)
• PubChem CID: 139197586
• Molecular Formula: C54H44Cu2N8O4
• Molecular Weight: 996.09 g/mol
• Exact Mass: 994.21
• IUPAC Name: dicopper;bis((Z)-4-oxopent-2-en-2-olate);bis(3-[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine)
• SMILES: C1=C/C(=C(\c2ccc(-c3c[nH]c4ncccc34)cc2)c2ccc[n-]2)N=C1.C1=C/C(=C(\c2ccc(-c3c[nH]c4ncccc34)cc2)c2ccc[n-]2)N=C1.CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].[Cu+2].[Cu+2]
• InChI: InChI=1S/2C22H15N4.2C5H8O2.2Cu/c2*1-4-17-18(14-26-22(17)25-13-1)15-7-9-16(10-8-15)21(19-5-2-11-23-19)20-6-3-12-24-20;2*1-4(6)3-5(2)7;;/h2*1-14H,(H,25,26);2*3,6H,1-2H3;;/q2*-1;;;2*+2/p-2/b2*21-19-;2*4-3-
• InChIKey: BCMJRLVFUNBMSD-TXWCSVDYSA-L
• XLogP: 8.85
• TPSA: 190.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.09
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicopper;bis((Z)-4-oxopent-2-en-2-olate);bis(3-[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine)?

The IUPAC name of dicopper;bis((Z)-4-oxopent-2-en-2-olate);bis(3-[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine) (CID 139197586) is dicopper;bis((Z)-4-oxopent-2-en-2-olate);bis(3-[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine).

What is the SMILES notation for dicopper;bis((Z)-4-oxopent-2-en-2-olate);bis(3-[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine)?

The canonical SMILES for dicopper;bis((Z)-4-oxopent-2-en-2-olate);bis(3-[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine) is C1=C/C(=C(\c2ccc(-c3c[nH]c4ncccc34)cc2)c2ccc[n-]2)N=C1.C1=C/C(=C(\c2ccc(-c3c[nH]c4ncccc34)cc2)c2ccc[n-]2)N=C1.CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].[Cu+2].[Cu+2].

What is the InChIKey of dicopper;bis((Z)-4-oxopent-2-en-2-olate);bis(3-[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine)?

The InChIKey is BCMJRLVFUNBMSD-TXWCSVDYSA-L. The full InChI is InChI=1S/2C22H15N4.2C5H8O2.2Cu/c2*1-4-17-18(14-26-22(17)25-13-1)15-7-9-16(10-8-15)21(19-5-2-11-23-19)20-6-3-12-24-20;2*1-4(6)3-5(2)7;;/h2*1-14H,(H,25,26);2*3,6H,1-2H3;;/q2*-1;;;2*+2/p-2/b2*21-19-;2*4-3-;;.

What are the key properties of dicopper;bis((Z)-4-oxopent-2-en-2-olate);bis(3-[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine)?

dicopper;bis((Z)-4-oxopent-2-en-2-olate);bis(3-[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine) has a molecular weight of 996.09 g/mol, XLogP of 8.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dicopper;bis((Z)-4-oxopent-2-en-2-olate);bis(3-[4-[(Z)-pyrrol-1-id-2-yl(pyrrol-2-ylidene)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine) is sourced from PubChem (CID 139197586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).