N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzofuran-2-amine

C42H34BNO4 — CID 146734080

About N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzofuran-2-amine

N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzofuran-2-amine (PubChem CID 146734080) has the molecular formula C42H34BNO4 and a molecular weight of 627.55 g/mol. Its IUPAC name is N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzofuran-2-amine.

Molecular Properties

• Compound Name: N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzofuran-2-amine
• PubChem CID: 146734080
• Molecular Formula: C42H34BNO4
• Molecular Weight: 627.55 g/mol
• Exact Mass: 627.26
• IUPAC Name: N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzofuran-2-amine
• SMILES: CC1(C)OB(c2ccc3oc4ccc(-c5cc(N(c6ccccc6)c6ccccc6)cc6c5oc5ccccc56)cc4c3c2)OC1(C)C
• InChI: InChI=1S/C42H34BNO4/c1-41(2)42(3,4)48-43(47-41)28-20-22-39-35(24-28)34-23-27(19-21-38(34)45-39)33-25-31(26-36-32-17-11-12-18-37(32)46-40(33)36)44(29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-26H,1-4H3
• InChIKey: RITASBSZUDVMLP-UHFFFAOYSA-N
• XLogP: 10.92
• TPSA: 47.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.55
LogP ≤ 5	10.92
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 N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzofuran-2-amine?

The IUPAC name of N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzofuran-2-amine (CID 146734080) is N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzofuran-2-amine.

What is the SMILES notation for N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzofuran-2-amine?

The canonical SMILES for N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzofuran-2-amine is CC1(C)OB(c2ccc3oc4ccc(-c5cc(N(c6ccccc6)c6ccccc6)cc6c5oc5ccccc56)cc4c3c2)OC1(C)C.

What is the InChIKey of N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzofuran-2-amine?

The InChIKey is RITASBSZUDVMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34BNO4/c1-41(2)42(3,4)48-43(47-41)28-20-22-39-35(24-28)34-23-27(19-21-38(34)45-39)33-25-31(26-36-32-17-11-12-18-37(32)46-40(33)36)44(29-13-7-5-8-14-29)30-15-9-6-10-16-30/h5-26H,1-4H3.

What are the key properties of N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzofuran-2-amine?

N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzofuran-2-amine has a molecular weight of 627.55 g/mol, XLogP of 10.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-2-yl]dibenzofuran-2-amine is sourced from PubChem (CID 146734080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).