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

C31H26Br2N2O — CID 5186860

IUPAC2,4-dibromo-6-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]phenol
SMILESOc1c(Br)cc(Br)cc1/C=N/c1cc2c3c(c1)C(c1ccccc1)CCN3CCC2c1ccccc1
InChIInChI=1S/C31H26Br2N2O/c32-23-15-22(31(36)29(33)16-23)19-34-24-17-27-25(20-7-3-1-4-8-20)11-13-35-14-12-26(28(18-24)30(27)35)21-9-5-2-6-10-21/h1-10,15-19,25-26,36H,11-14H2/b34-19+
InChIKeyMBJVFEZCVNWSBB-ALQBTCKLSA-N
MW602.37 g/mol
LogP8.55
Rot. Bonds4

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

2,4-dibromo-6-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]phenol (PubChem CID 5186860) has the molecular formula C31H26Br2N2O and a molecular weight of 602.37 g/mol. Its IUPAC name is 2,4-dibromo-6-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]phenol
PubChem CID5186860
Molecular FormulaC31H26Br2N2O
Molecular Weight602.37 g/mol
Exact Mass600.04
IUPAC Name2,4-dibromo-6-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]phenol
SMILESOc1c(Br)cc(Br)cc1/C=N/c1cc2c3c(c1)C(c1ccccc1)CCN3CCC2c1ccccc1
InChIInChI=1S/C31H26Br2N2O/c32-23-15-22(31(36)29(33)16-23)19-34-24-17-27-25(20-7-3-1-4-8-20)11-13-35-14-12-26(28(18-24)30(27)35)21-9-5-2-6-10-21/h1-10,15-19,25-26,36H,11-14H2/b34-19+
InChIKeyMBJVFEZCVNWSBB-ALQBTCKLSA-N
XLogP8.55
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.37
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,4-dibromo-6-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]phenol?
The IUPAC name of 2,4-dibromo-6-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]phenol (CID 5186860) is 2,4-dibromo-6-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]phenol is Oc1c(Br)cc(Br)cc1/C=N/c1cc2c3c(c1)C(c1ccccc1)CCN3CCC2c1ccccc1.
What is the InChIKey of 2,4-dibromo-6-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]phenol?
The InChIKey is MBJVFEZCVNWSBB-ALQBTCKLSA-N. The full InChI is InChI=1S/C31H26Br2N2O/c32-23-15-22(31(36)29(33)16-23)19-34-24-17-27-25(20-7-3-1-4-8-20)11-13-35-14-12-26(28(18-24)30(27)35)21-9-5-2-6-10-21/h1-10,15-19,25-26,36H,11-14H2/b34-19+.
What are the key properties of 2,4-dibromo-6-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]phenol?
2,4-dibromo-6-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]phenol has a molecular weight of 602.37 g/mol, XLogP of 8.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]phenol is sourced from PubChem (CID 5186860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).