copper(1+);(15Z)-10-(4-methoxyphenyl)-5,15-diphenylcorrin-5,10-diylium-21,22,23-triide

C38H25CuN4O — CID 139126957

About copper(1+);(15Z)-10-(4-methoxyphenyl)-5,15-diphenylcorrin-5,10-diylium-21,22,23-triide

copper(1+);(15Z)-10-(4-methoxyphenyl)-5,15-diphenylcorrin-5,10-diylium-21,22,23-triide (PubChem CID 139126957) has the molecular formula C38H25CuN4O and a molecular weight of 617.19 g/mol. Its IUPAC name is copper(1+);(15Z)-10-(4-methoxyphenyl)-5,15-diphenylcorrin-5,10-diylium-21,22,23-triide.

Molecular Properties

• Compound Name: copper(1+);(15Z)-10-(4-methoxyphenyl)-5,15-diphenylcorrin-5,10-diylium-21,22,23-triide
• PubChem CID: 139126957
• Molecular Formula: C38H25CuN4O
• Molecular Weight: 617.19 g/mol
• Exact Mass: 616.13
• IUPAC Name: copper(1+);(15Z)-10-(4-methoxyphenyl)-5,15-diphenylcorrin-5,10-diylium-21,22,23-triide
• SMILES: COc1ccc([C+]2c3ccc([n-]3)/C(c3ccccc3)=C3/C=CC(=N3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.[Cu+]
• InChI: InChI=1S/C38H25N4O.Cu/c1-43-27-14-12-26(13-15-27)38-34-22-20-32(41-34)36(24-8-4-2-5-9-24)30-18-16-28(39-30)29-17-19-31(40-29)37(25-10-6-3-7-11-25)33-21-23-35(38)42-33;/h2-23H,1H3;/q-1;+1/b36-30-
• InChIKey: QAIGQBJGWWDGJJ-KTIIWOGHSA-N
• XLogP: 6.73
• TPSA: 63.89 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.19
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper(1+);(15Z)-10-(4-methoxyphenyl)-5,15-diphenylcorrin-5,10-diylium-21,22,23-triide?

The IUPAC name of copper(1+);(15Z)-10-(4-methoxyphenyl)-5,15-diphenylcorrin-5,10-diylium-21,22,23-triide (CID 139126957) is copper(1+);(15Z)-10-(4-methoxyphenyl)-5,15-diphenylcorrin-5,10-diylium-21,22,23-triide.

What is the SMILES notation for copper(1+);(15Z)-10-(4-methoxyphenyl)-5,15-diphenylcorrin-5,10-diylium-21,22,23-triide?

The canonical SMILES for copper(1+);(15Z)-10-(4-methoxyphenyl)-5,15-diphenylcorrin-5,10-diylium-21,22,23-triide is COc1ccc([C+]2c3ccc([n-]3)/C(c3ccccc3)=C3/C=CC(=N3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.[Cu+].

What is the InChIKey of copper(1+);(15Z)-10-(4-methoxyphenyl)-5,15-diphenylcorrin-5,10-diylium-21,22,23-triide?

The InChIKey is QAIGQBJGWWDGJJ-KTIIWOGHSA-N. The full InChI is InChI=1S/C38H25N4O.Cu/c1-43-27-14-12-26(13-15-27)38-34-22-20-32(41-34)36(24-8-4-2-5-9-24)30-18-16-28(39-30)29-17-19-31(40-29)37(25-10-6-3-7-11-25)33-21-23-35(38)42-33;/h2-23H,1H3;/q-1;+1/b36-30-;.

What are the key properties of copper(1+);(15Z)-10-(4-methoxyphenyl)-5,15-diphenylcorrin-5,10-diylium-21,22,23-triide?

copper(1+);(15Z)-10-(4-methoxyphenyl)-5,15-diphenylcorrin-5,10-diylium-21,22,23-triide has a molecular weight of 617.19 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for copper(1+);(15Z)-10-(4-methoxyphenyl)-5,15-diphenylcorrin-5,10-diylium-21,22,23-triide is sourced from PubChem (CID 139126957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).