N-[6-[dibenzofuran-4-yl-(2,4,6-trimethylphenyl)boranyl]pyren-1-yl]-N-(2-phenylphenyl)dibenzofuran-3-amine

C61H42BNO2 — CID 140727711

About N-[6-[dibenzofuran-4-yl-(2,4,6-trimethylphenyl)boranyl]pyren-1-yl]-N-(2-phenylphenyl)dibenzofuran-3-amine

N-[6-[dibenzofuran-4-yl-(2,4,6-trimethylphenyl)boranyl]pyren-1-yl]-N-(2-phenylphenyl)dibenzofuran-3-amine (PubChem CID 140727711) has the molecular formula C61H42BNO2 and a molecular weight of 831.82 g/mol. Its IUPAC name is N-[6-[dibenzofuran-4-yl-(2,4,6-trimethylphenyl)boranyl]pyren-1-yl]-N-(2-phenylphenyl)dibenzofuran-3-amine.

Molecular Properties

• Compound Name: N-[6-[dibenzofuran-4-yl-(2,4,6-trimethylphenyl)boranyl]pyren-1-yl]-N-(2-phenylphenyl)dibenzofuran-3-amine
• PubChem CID: 140727711
• Molecular Formula: C61H42BNO2
• Molecular Weight: 831.82 g/mol
• Exact Mass: 831.33
• IUPAC Name: N-[6-[dibenzofuran-4-yl-(2,4,6-trimethylphenyl)boranyl]pyren-1-yl]-N-(2-phenylphenyl)dibenzofuran-3-amine
• SMILES: Cc1cc(C)c(B(c2ccc3ccc4c(N(c5ccc6c(c5)oc5ccccc56)c5ccccc5-c5ccccc5)ccc5ccc2c3c54)c2cccc3c2oc2ccccc23)c(C)c1
• InChI: InChI=1S/C61H42BNO2/c1-37-34-38(2)60(39(3)35-37)62(52-20-13-19-48-46-18-9-12-23-56(46)65-61(48)52)51-32-26-41-25-30-50-54(33-27-42-24-29-49(51)58(41)59(42)50)63(53-21-10-7-16-44(53)40-14-5-4-6-15-40)43-28-31-47-45-17-8-11-22-55(45)64-57(47)36-43/h4-36H,1-3H3
• InChIKey: ODKNTUNDYOOTHF-UHFFFAOYSA-N
• XLogP: 14.96
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.82
LogP ≤ 5	14.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[dibenzofuran-4-yl-(2,4,6-trimethylphenyl)boranyl]pyren-1-yl]-N-(2-phenylphenyl)dibenzofuran-3-amine?

The IUPAC name of N-[6-[dibenzofuran-4-yl-(2,4,6-trimethylphenyl)boranyl]pyren-1-yl]-N-(2-phenylphenyl)dibenzofuran-3-amine (CID 140727711) is N-[6-[dibenzofuran-4-yl-(2,4,6-trimethylphenyl)boranyl]pyren-1-yl]-N-(2-phenylphenyl)dibenzofuran-3-amine.

What is the SMILES notation for N-[6-[dibenzofuran-4-yl-(2,4,6-trimethylphenyl)boranyl]pyren-1-yl]-N-(2-phenylphenyl)dibenzofuran-3-amine?

The canonical SMILES for N-[6-[dibenzofuran-4-yl-(2,4,6-trimethylphenyl)boranyl]pyren-1-yl]-N-(2-phenylphenyl)dibenzofuran-3-amine is Cc1cc(C)c(B(c2ccc3ccc4c(N(c5ccc6c(c5)oc5ccccc56)c5ccccc5-c5ccccc5)ccc5ccc2c3c54)c2cccc3c2oc2ccccc23)c(C)c1.

What is the InChIKey of N-[6-[dibenzofuran-4-yl-(2,4,6-trimethylphenyl)boranyl]pyren-1-yl]-N-(2-phenylphenyl)dibenzofuran-3-amine?

The InChIKey is ODKNTUNDYOOTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42BNO2/c1-37-34-38(2)60(39(3)35-37)62(52-20-13-19-48-46-18-9-12-23-56(46)65-61(48)52)51-32-26-41-25-30-50-54(33-27-42-24-29-49(51)58(41)59(42)50)63(53-21-10-7-16-44(53)40-14-5-4-6-15-40)43-28-31-47-45-17-8-11-22-55(45)64-57(47)36-43/h4-36H,1-3H3.

What are the key properties of N-[6-[dibenzofuran-4-yl-(2,4,6-trimethylphenyl)boranyl]pyren-1-yl]-N-(2-phenylphenyl)dibenzofuran-3-amine?

N-[6-[dibenzofuran-4-yl-(2,4,6-trimethylphenyl)boranyl]pyren-1-yl]-N-(2-phenylphenyl)dibenzofuran-3-amine has a molecular weight of 831.82 g/mol, XLogP of 14.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[dibenzofuran-4-yl-(2,4,6-trimethylphenyl)boranyl]pyren-1-yl]-N-(2-phenylphenyl)dibenzofuran-3-amine is sourced from PubChem (CID 140727711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).