[2-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chlorophenyl]anilino)phenyl]boronic acid

C42H48BClN2O2 — CID 171740661

About [2-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chlorophenyl]anilino)phenyl]boronic acid

[2-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chlorophenyl]anilino)phenyl]boronic acid (PubChem CID 171740661) has the molecular formula C42H48BClN2O2 and a molecular weight of 659.12 g/mol. Its IUPAC name is [2-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chlorophenyl]anilino)phenyl]boronic acid.

Molecular Properties

• Compound Name: [2-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chlorophenyl]anilino)phenyl]boronic acid
• PubChem CID: 171740661
• Molecular Formula: C42H48BClN2O2
• Molecular Weight: 659.12 g/mol
• Exact Mass: 658.35
• IUPAC Name: [2-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chlorophenyl]anilino)phenyl]boronic acid
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cccc(N(c3ccc(C(C)(C)C)cc3)c3ccccc3B(O)O)c2Cl)cc1
• InChI: InChI=1S/C42H48BClN2O2/c1-40(2,3)29-17-23-32(24-18-29)45(33-25-19-30(20-26-33)41(4,5)6)37-15-12-16-38(39(37)44)46(36-14-11-10-13-35(36)43(47)48)34-27-21-31(22-28-34)42(7,8)9/h10-28,47-48H,1-9H3
• InChIKey: GNAQNFZYEFGZPM-UHFFFAOYSA-N
• XLogP: 10.85
• TPSA: 46.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.12
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chlorophenyl]anilino)phenyl]boronic acid?

The IUPAC name of [2-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chlorophenyl]anilino)phenyl]boronic acid (CID 171740661) is [2-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chlorophenyl]anilino)phenyl]boronic acid.

What is the SMILES notation for [2-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chlorophenyl]anilino)phenyl]boronic acid?

The canonical SMILES for [2-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chlorophenyl]anilino)phenyl]boronic acid is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cccc(N(c3ccc(C(C)(C)C)cc3)c3ccccc3B(O)O)c2Cl)cc1.

What is the InChIKey of [2-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chlorophenyl]anilino)phenyl]boronic acid?

The InChIKey is GNAQNFZYEFGZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48BClN2O2/c1-40(2,3)29-17-23-32(24-18-29)45(33-25-19-30(20-26-33)41(4,5)6)37-15-12-16-38(39(37)44)46(36-14-11-10-13-35(36)43(47)48)34-27-21-31(22-28-34)42(7,8)9/h10-28,47-48H,1-9H3.

What are the key properties of [2-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chlorophenyl]anilino)phenyl]boronic acid?

[2-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chlorophenyl]anilino)phenyl]boronic acid has a molecular weight of 659.12 g/mol, XLogP of 10.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chlorophenyl]anilino)phenyl]boronic acid is sourced from PubChem (CID 171740661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).