copper diphenyl-[2-(10-pyridin-2-yl-11H-benzo[b]phenoxazin-11-id-12-yl)-3H-1-benzofuran-3-id-4-yl]phosphanium

C41H26CuN2O2P+ — CID 162457869

About copper diphenyl-[2-(10-pyridin-2-yl-11H-benzo[b]phenoxazin-11-id-12-yl)-3H-1-benzofuran-3-id-4-yl]phosphanium

copper diphenyl-[2-(10-pyridin-2-yl-11H-benzo[b]phenoxazin-11-id-12-yl)-3H-1-benzofuran-3-id-4-yl]phosphanium (PubChem CID 162457869) has the molecular formula C41H26CuN2O2P+ and a molecular weight of 673.19 g/mol. Its IUPAC name is copper diphenyl-[2-(10-pyridin-2-yl-11H-benzo[b]phenoxazin-11-id-12-yl)-3H-1-benzofuran-3-id-4-yl]phosphanium.

Molecular Properties

• Compound Name: copper diphenyl-[2-(10-pyridin-2-yl-11H-benzo[b]phenoxazin-11-id-12-yl)-3H-1-benzofuran-3-id-4-yl]phosphanium
• PubChem CID: 162457869
• Molecular Formula: C41H26CuN2O2P+
• Molecular Weight: 673.19 g/mol
• Exact Mass: 672.10
• IUPAC Name: copper diphenyl-[2-(10-pyridin-2-yl-11H-benzo[b]phenoxazin-11-id-12-yl)-3H-1-benzofuran-3-id-4-yl]phosphanium
• SMILES: [Cu+2].[c-]1c2c(cc3cccc(-c4ccccn4)c13)Oc1ccccc1N2c1[c-]c2c([PH+](c3ccccc3)c3ccccc3)cccc2o1
• InChI: InChI=1S/C41H25N2O2P.Cu/c1-3-14-29(15-4-1)46(30-16-5-2-6-17-30)40-23-12-22-37-33(40)27-41(45-37)43-35-20-7-8-21-38(35)44-39-25-28-13-11-18-31(32(28)26-36(39)43)34-19-9-10-24-42-34;/h1-25H;/q-2;+2/p+1
• InChIKey: XQOBCVGVJSJUAJ-UHFFFAOYSA-O
• XLogP: 9.31
• TPSA: 38.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.19
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper diphenyl-[2-(10-pyridin-2-yl-11H-benzo[b]phenoxazin-11-id-12-yl)-3H-1-benzofuran-3-id-4-yl]phosphanium?

The IUPAC name of copper diphenyl-[2-(10-pyridin-2-yl-11H-benzo[b]phenoxazin-11-id-12-yl)-3H-1-benzofuran-3-id-4-yl]phosphanium (CID 162457869) is copper diphenyl-[2-(10-pyridin-2-yl-11H-benzo[b]phenoxazin-11-id-12-yl)-3H-1-benzofuran-3-id-4-yl]phosphanium.

What is the SMILES notation for copper diphenyl-[2-(10-pyridin-2-yl-11H-benzo[b]phenoxazin-11-id-12-yl)-3H-1-benzofuran-3-id-4-yl]phosphanium?

The canonical SMILES for copper diphenyl-[2-(10-pyridin-2-yl-11H-benzo[b]phenoxazin-11-id-12-yl)-3H-1-benzofuran-3-id-4-yl]phosphanium is [Cu+2].[c-]1c2c(cc3cccc(-c4ccccn4)c13)Oc1ccccc1N2c1[c-]c2c([PH+](c3ccccc3)c3ccccc3)cccc2o1.

What is the InChIKey of copper diphenyl-[2-(10-pyridin-2-yl-11H-benzo[b]phenoxazin-11-id-12-yl)-3H-1-benzofuran-3-id-4-yl]phosphanium?

The InChIKey is XQOBCVGVJSJUAJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H25N2O2P.Cu/c1-3-14-29(15-4-1)46(30-16-5-2-6-17-30)40-23-12-22-37-33(40)27-41(45-37)43-35-20-7-8-21-38(35)44-39-25-28-13-11-18-31(32(28)26-36(39)43)34-19-9-10-24-42-34;/h1-25H;/q-2;+2/p+1.

What are the key properties of copper diphenyl-[2-(10-pyridin-2-yl-11H-benzo[b]phenoxazin-11-id-12-yl)-3H-1-benzofuran-3-id-4-yl]phosphanium?

copper diphenyl-[2-(10-pyridin-2-yl-11H-benzo[b]phenoxazin-11-id-12-yl)-3H-1-benzofuran-3-id-4-yl]phosphanium has a molecular weight of 673.19 g/mol, XLogP of 9.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for copper diphenyl-[2-(10-pyridin-2-yl-11H-benzo[b]phenoxazin-11-id-12-yl)-3H-1-benzofuran-3-id-4-yl]phosphanium is sourced from PubChem (CID 162457869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).