10-[3-[5-(2,6-dimethyl-3-phenoxazin-10-ylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-2,4-dimethylphenyl]phenoxazine

C52H40BN3O2 — CID 153468680

About 10-[3-[5-(2,6-dimethyl-3-phenoxazin-10-ylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-2,4-dimethylphenyl]phenoxazine

10-[3-[5-(2,6-dimethyl-3-phenoxazin-10-ylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-2,4-dimethylphenyl]phenoxazine (PubChem CID 153468680) has the molecular formula C52H40BN3O2 and a molecular weight of 749.72 g/mol. Its IUPAC name is 10-[3-[5-(2,6-dimethyl-3-phenoxazin-10-ylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-2,4-dimethylphenyl]phenoxazine.

Molecular Properties

• Compound Name: 10-[3-[5-(2,6-dimethyl-3-phenoxazin-10-ylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-2,4-dimethylphenyl]phenoxazine
• PubChem CID: 153468680
• Molecular Formula: C52H40BN3O2
• Molecular Weight: 749.72 g/mol
• Exact Mass: 749.32
• IUPAC Name: 10-[3-[5-(2,6-dimethyl-3-phenoxazin-10-ylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-2,4-dimethylphenyl]phenoxazine
• SMILES: Cc1ccc(N2c3ccccc3Oc3ccccc32)c(C)c1B1c2ccccc2N(c2c(C)ccc(N3c4ccccc4Oc4ccccc43)c2C)c2ccccc21
• InChI: InChI=1S/C52H40BN3O2/c1-33-29-31-39(54-43-21-9-13-25-47(43)57-48-26-14-10-22-44(48)54)35(3)51(33)53-37-17-5-7-19-41(37)56(42-20-8-6-18-38(42)53)52-34(2)30-32-40(36(52)4)55-45-23-11-15-27-49(45)58-50-28-16-12-24-46(50)55/h5-32H,1-4H3
• InChIKey: OUXCAYATHVWZEW-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 28.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.72
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[3-[5-(2,6-dimethyl-3-phenoxazin-10-ylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-2,4-dimethylphenyl]phenoxazine?

The IUPAC name of 10-[3-[5-(2,6-dimethyl-3-phenoxazin-10-ylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-2,4-dimethylphenyl]phenoxazine (CID 153468680) is 10-[3-[5-(2,6-dimethyl-3-phenoxazin-10-ylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-2,4-dimethylphenyl]phenoxazine.

What is the SMILES notation for 10-[3-[5-(2,6-dimethyl-3-phenoxazin-10-ylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-2,4-dimethylphenyl]phenoxazine?

The canonical SMILES for 10-[3-[5-(2,6-dimethyl-3-phenoxazin-10-ylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-2,4-dimethylphenyl]phenoxazine is Cc1ccc(N2c3ccccc3Oc3ccccc32)c(C)c1B1c2ccccc2N(c2c(C)ccc(N3c4ccccc4Oc4ccccc43)c2C)c2ccccc21.

What is the InChIKey of 10-[3-[5-(2,6-dimethyl-3-phenoxazin-10-ylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-2,4-dimethylphenyl]phenoxazine?

The InChIKey is OUXCAYATHVWZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40BN3O2/c1-33-29-31-39(54-43-21-9-13-25-47(43)57-48-26-14-10-22-44(48)54)35(3)51(33)53-37-17-5-7-19-41(37)56(42-20-8-6-18-38(42)53)52-34(2)30-32-40(36(52)4)55-45-23-11-15-27-49(45)58-50-28-16-12-24-46(50)55/h5-32H,1-4H3.

What are the key properties of 10-[3-[5-(2,6-dimethyl-3-phenoxazin-10-ylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-2,4-dimethylphenyl]phenoxazine?

10-[3-[5-(2,6-dimethyl-3-phenoxazin-10-ylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-2,4-dimethylphenyl]phenoxazine has a molecular weight of 749.72 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[5-(2,6-dimethyl-3-phenoxazin-10-ylphenyl)benzo[b][1,4]benzazaborinin-10-yl]-2,4-dimethylphenyl]phenoxazine is sourced from PubChem (CID 153468680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).