2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C42H38BNO2 — CID 171736781

About 2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 171736781) has the molecular formula C42H38BNO2 and a molecular weight of 599.58 g/mol. Its IUPAC name is 2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: 2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 171736781
• Molecular Formula: C42H38BNO2
• Molecular Weight: 599.58 g/mol
• Exact Mass: 599.30
• IUPAC Name: 2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: CC1(C)OB(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4ccccc4)c3)c(-c3ccccc3)c2)OC1(C)C
• InChI: InChI=1S/C42H38BNO2/c1-41(2)42(3,4)46-43(45-41)36-25-28-40(39(30-36)34-19-12-7-13-20-34)44(37-26-23-33(24-27-37)31-15-8-5-9-16-31)38-22-14-21-35(29-38)32-17-10-6-11-18-32/h5-30H,1-4H3
• InChIKey: WVXVZIYUSNBPBS-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.58
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of 2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 171736781) is 2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for 2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for 2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1(C)OB(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4ccccc4)c3)c(-c3ccccc3)c2)OC1(C)C.

What is the InChIKey of 2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is WVXVZIYUSNBPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38BNO2/c1-41(2)42(3,4)46-43(45-41)36-25-28-40(39(30-36)34-19-12-7-13-20-34)44(37-26-23-33(24-27-37)31-15-8-5-9-16-31)38-22-14-21-35(29-38)32-17-10-6-11-18-32/h5-30H,1-4H3.

What are the key properties of 2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 599.58 g/mol, XLogP of 10.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 171736781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).