2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-diphenylpyrene-2,7-diamine

C52H32N2O2 — CID 123387446

About 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-diphenylpyrene-2,7-diamine

2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-diphenylpyrene-2,7-diamine (PubChem CID 123387446) has the molecular formula C52H32N2O2 and a molecular weight of 716.84 g/mol. Its IUPAC name is 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-diphenylpyrene-2,7-diamine.

Molecular Properties

• Compound Name: 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-diphenylpyrene-2,7-diamine
• PubChem CID: 123387446
• Molecular Formula: C52H32N2O2
• Molecular Weight: 716.84 g/mol
• Exact Mass: 716.25
• IUPAC Name: 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-diphenylpyrene-2,7-diamine
• SMILES: c1ccc(N(c2cc3ccc4cc(N(c5ccccc5)c5cccc6c5oc5ccccc56)cc5ccc(c2)c3c45)c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C52H32N2O2/c1-3-13-37(14-4-1)53(45-21-11-19-43-41-17-7-9-23-47(41)55-51(43)45)39-29-33-25-27-35-31-40(32-36-28-26-34(30-39)49(33)50(35)36)54(38-15-5-2-6-16-38)46-22-12-20-44-42-18-8-10-24-48(42)56-52(44)46/h1-32H
• InChIKey: CDFVUBCLHXSONK-UHFFFAOYSA-N
• XLogP: 15.32
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.84
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-diphenylpyrene-2,7-diamine?

The IUPAC name of 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-diphenylpyrene-2,7-diamine (CID 123387446) is 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-diphenylpyrene-2,7-diamine.

What is the SMILES notation for 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-diphenylpyrene-2,7-diamine?

The canonical SMILES for 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-diphenylpyrene-2,7-diamine is c1ccc(N(c2cc3ccc4cc(N(c5ccccc5)c5cccc6c5oc5ccccc56)cc5ccc(c2)c3c45)c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-diphenylpyrene-2,7-diamine?

The InChIKey is CDFVUBCLHXSONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2O2/c1-3-13-37(14-4-1)53(45-21-11-19-43-41-17-7-9-23-47(41)55-51(43)45)39-29-33-25-27-35-31-40(32-36-28-26-34(30-39)49(33)50(35)36)54(38-15-5-2-6-16-38)46-22-12-20-44-42-18-8-10-24-48(42)56-52(44)46/h1-32H.

What are the key properties of 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-diphenylpyrene-2,7-diamine?

2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-diphenylpyrene-2,7-diamine has a molecular weight of 716.84 g/mol, XLogP of 15.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-diphenylpyrene-2,7-diamine is sourced from PubChem (CID 123387446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).