2-bromo-4-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-6-methoxyphenol

C32H29BrN2O2 — CID 136899928

About 2-bromo-4-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-6-methoxyphenol

2-bromo-4-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-6-methoxyphenol (PubChem CID 136899928) has the molecular formula C32H29BrN2O2 and a molecular weight of 553.50 g/mol. Its IUPAC name is 2-bromo-4-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-6-methoxyphenol.

Molecular Properties

• Compound Name: 2-bromo-4-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-6-methoxyphenol
• PubChem CID: 136899928
• Molecular Formula: C32H29BrN2O2
• Molecular Weight: 553.50 g/mol
• Exact Mass: 552.14
• IUPAC Name: 2-bromo-4-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-6-methoxyphenol
• SMILES: COc1cc(/C=N/c2cc3c4c(c2)[C@@H](c2ccccc2)CCN4CC[C@@H]3c2ccccc2)cc(Br)c1O
• InChI: InChI=1S/C32H29BrN2O2/c1-37-30-17-21(16-29(33)32(30)36)20-34-24-18-27-25(22-8-4-2-5-9-22)12-14-35-15-13-26(28(19-24)31(27)35)23-10-6-3-7-11-23/h2-11,16-20,25-26,36H,12-15H2,1H3/b34-20+/t25-,26-/m1/s1
• InChIKey: VVOWUEMHDHOZEJ-RFRGJBDASA-N
• XLogP: 7.79
• TPSA: 45.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.50
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-6-methoxyphenol?

The IUPAC name of 2-bromo-4-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-6-methoxyphenol (CID 136899928) is 2-bromo-4-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-6-methoxyphenol.

What is the SMILES notation for 2-bromo-4-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-6-methoxyphenol?

The canonical SMILES for 2-bromo-4-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-6-methoxyphenol is COc1cc(/C=N/c2cc3c4c(c2)[C@@H](c2ccccc2)CCN4CC[C@@H]3c2ccccc2)cc(Br)c1O.

What is the InChIKey of 2-bromo-4-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-6-methoxyphenol?

The InChIKey is VVOWUEMHDHOZEJ-RFRGJBDASA-N. The full InChI is InChI=1S/C32H29BrN2O2/c1-37-30-17-21(16-29(33)32(30)36)20-34-24-18-27-25(22-8-4-2-5-9-22)12-14-35-15-13-26(28(19-24)31(27)35)23-10-6-3-7-11-23/h2-11,16-20,25-26,36H,12-15H2,1H3/b34-20+/t25-,26-/m1/s1.

What are the key properties of 2-bromo-4-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-6-methoxyphenol?

2-bromo-4-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-6-methoxyphenol has a molecular weight of 553.50 g/mol, XLogP of 7.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]iminomethyl]-6-methoxyphenol is sourced from PubChem (CID 136899928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).