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

C42H38Br2N2O2 — CID 136702081

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

4-bromo-2-[[1-[2-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-tert-butylphenol (PubChem CID 136702081) has the molecular formula C42H38Br2N2O2 and a molecular weight of 762.59 g/mol. Its IUPAC name is 4-bromo-2-[[1-[2-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-tert-butylphenol.

Molecular Properties

• Compound Name: 4-bromo-2-[[1-[2-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-tert-butylphenol
• PubChem CID: 136702081
• Molecular Formula: C42H38Br2N2O2
• Molecular Weight: 762.59 g/mol
• Exact Mass: 760.13
• IUPAC Name: 4-bromo-2-[[1-[2-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-tert-butylphenol
• SMILES: CC(C)(C)c1cc(Br)cc(/C=N/c2ccc3ccccc3c2-c2c(/N=C/c3cc(Br)cc(C(C)(C)C)c3O)ccc3ccccc23)c1O
• InChI: InChI=1S/C42H38Br2N2O2/c1-41(2,3)33-21-29(43)19-27(39(33)47)23-45-35-17-15-25-11-7-9-13-31(25)37(35)38-32-14-10-8-12-26(32)16-18-36(38)46-24-28-20-30(44)22-34(40(28)48)42(4,5)6/h7-24,47-48H,1-6H3/b45-23+,46-24+
• InChIKey: IXJVFQHVNJYNSM-ZXHWGKOWSA-N
• XLogP: 12.69
• TPSA: 65.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.59
LogP ≤ 5	12.69
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-[[1-[2-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-tert-butylphenol?

The IUPAC name of 4-bromo-2-[[1-[2-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-tert-butylphenol (CID 136702081) is 4-bromo-2-[[1-[2-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-tert-butylphenol.

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

The canonical SMILES for 4-bromo-2-[[1-[2-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-tert-butylphenol is CC(C)(C)c1cc(Br)cc(/C=N/c2ccc3ccccc3c2-c2c(/N=C/c3cc(Br)cc(C(C)(C)C)c3O)ccc3ccccc23)c1O.

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

The InChIKey is IXJVFQHVNJYNSM-ZXHWGKOWSA-N. The full InChI is InChI=1S/C42H38Br2N2O2/c1-41(2,3)33-21-29(43)19-27(39(33)47)23-45-35-17-15-25-11-7-9-13-31(25)37(35)38-32-14-10-8-12-26(32)16-18-36(38)46-24-28-20-30(44)22-34(40(28)48)42(4,5)6/h7-24,47-48H,1-6H3/b45-23+,46-24+.

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

4-bromo-2-[[1-[2-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-tert-butylphenol has a molecular weight of 762.59 g/mol, XLogP of 12.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-[[1-[2-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-tert-butylphenol is sourced from PubChem (CID 136702081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).