4-bromo-2-[[5-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-6-tert-butylphenol

C32H32Br2N2O2 — CID 135405998

About 4-bromo-2-[[5-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-6-tert-butylphenol

4-bromo-2-[[5-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-6-tert-butylphenol (PubChem CID 135405998) has the molecular formula C32H32Br2N2O2 and a molecular weight of 636.43 g/mol. Its IUPAC name is 4-bromo-2-[[5-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-6-tert-butylphenol.

Molecular Properties

• Compound Name: 4-bromo-2-[[5-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-6-tert-butylphenol
• PubChem CID: 135405998
• Molecular Formula: C32H32Br2N2O2
• Molecular Weight: 636.43 g/mol
• Exact Mass: 634.08
• IUPAC Name: 4-bromo-2-[[5-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-6-tert-butylphenol
• SMILES: CC(C)(C)c1cc(Br)cc(/C=N/c2cccc3c(/N=C/c4cc(Br)cc(C(C)(C)C)c4O)cccc23)c1O
• InChI: InChI=1S/C32H32Br2N2O2/c1-31(2,3)25-15-21(33)13-19(29(25)37)17-35-27-11-7-10-24-23(27)9-8-12-28(24)36-18-20-14-22(34)16-26(30(20)38)32(4,5)6/h7-18,37-38H,1-6H3/b35-17+,36-18+
• InChIKey: LGUNUESZMDAECP-PKRYOZTKSA-N
• XLogP: 9.87
• TPSA: 65.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.43
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[5-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-6-tert-butylphenol?

The IUPAC name of 4-bromo-2-[[5-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-6-tert-butylphenol (CID 135405998) is 4-bromo-2-[[5-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-6-tert-butylphenol.

What is the SMILES notation for 4-bromo-2-[[5-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-6-tert-butylphenol?

The canonical SMILES for 4-bromo-2-[[5-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-6-tert-butylphenol is CC(C)(C)c1cc(Br)cc(/C=N/c2cccc3c(/N=C/c4cc(Br)cc(C(C)(C)C)c4O)cccc23)c1O.

What is the InChIKey of 4-bromo-2-[[5-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-6-tert-butylphenol?

The InChIKey is LGUNUESZMDAECP-PKRYOZTKSA-N. The full InChI is InChI=1S/C32H32Br2N2O2/c1-31(2,3)25-15-21(33)13-19(29(25)37)17-35-27-11-7-10-24-23(27)9-8-12-28(24)36-18-20-14-22(34)16-26(30(20)38)32(4,5)6/h7-18,37-38H,1-6H3/b35-17+,36-18+.

What are the key properties of 4-bromo-2-[[5-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-6-tert-butylphenol?

4-bromo-2-[[5-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-6-tert-butylphenol has a molecular weight of 636.43 g/mol, XLogP of 9.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-[[5-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-6-tert-butylphenol is sourced from PubChem (CID 135405998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).