2-tert-butyl-6-[[2-(4,6-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol

C44H33IN2OS — CID 138712027

About 2-tert-butyl-6-[[2-(4,6-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol

2-tert-butyl-6-[[2-(4,6-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol (PubChem CID 138712027) has the molecular formula C44H33IN2OS and a molecular weight of 764.73 g/mol. Its IUPAC name is 2-tert-butyl-6-[[2-(4,6-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[[2-(4,6-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol
• PubChem CID: 138712027
• Molecular Formula: C44H33IN2OS
• Molecular Weight: 764.73 g/mol
• Exact Mass: 764.14
• IUPAC Name: 2-tert-butyl-6-[[2-(4,6-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol
• SMILES: CC(C)(C)c1cc(I)cc(/C=N/c2ccccc2-c2nc3c(-c4cccc5ccccc45)cc(-c4cccc5ccccc45)cc3s2)c1O
• InChI: InChI=1S/C44H33IN2OS/c1-44(2,3)38-25-31(45)22-30(42(38)48)26-46-39-21-9-8-18-36(39)43-47-41-37(35-20-11-15-28-13-5-7-17-33(28)35)23-29(24-40(41)49-43)34-19-10-14-27-12-4-6-16-32(27)34/h4-26,48H,1-3H3/b46-26+
• InChIKey: VUGJNIMDPWDQCF-WUWMGIGGSA-N
• XLogP: 12.96
• TPSA: 45.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.73
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[2-(4,6-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol?

The IUPAC name of 2-tert-butyl-6-[[2-(4,6-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol (CID 138712027) is 2-tert-butyl-6-[[2-(4,6-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol.

What is the SMILES notation for 2-tert-butyl-6-[[2-(4,6-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol?

The canonical SMILES for 2-tert-butyl-6-[[2-(4,6-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol is CC(C)(C)c1cc(I)cc(/C=N/c2ccccc2-c2nc3c(-c4cccc5ccccc45)cc(-c4cccc5ccccc45)cc3s2)c1O.

What is the InChIKey of 2-tert-butyl-6-[[2-(4,6-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol?

The InChIKey is VUGJNIMDPWDQCF-WUWMGIGGSA-N. The full InChI is InChI=1S/C44H33IN2OS/c1-44(2,3)38-25-31(45)22-30(42(38)48)26-46-39-21-9-8-18-36(39)43-47-41-37(35-20-11-15-28-13-5-7-17-33(28)35)23-29(24-40(41)49-43)34-19-10-14-27-12-4-6-16-32(27)34/h4-26,48H,1-3H3/b46-26+.

What are the key properties of 2-tert-butyl-6-[[2-(4,6-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol?

2-tert-butyl-6-[[2-(4,6-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol has a molecular weight of 764.73 g/mol, XLogP of 12.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-[[2-(4,6-dinaphthalen-1-yl-1,3-benzothiazol-2-yl)phenyl]iminomethyl]-4-iodophenol is sourced from PubChem (CID 138712027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).