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

C33H31BrN2O2 — CID 3393057

IUPAC2-bromo-4-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]-6-ethoxyphenol
SMILESCCOc1cc(/C=N/c2cc3c4c(c2)C(c2ccccc2)CCN4CCC3c2ccccc2)cc(Br)c1O
InChIInChI=1S/C33H31BrN2O2/c1-2-38-31-18-22(17-30(34)33(31)37)21-35-25-19-28-26(23-9-5-3-6-10-23)13-15-36-16-14-27(29(20-25)32(28)36)24-11-7-4-8-12-24/h3-12,17-21,26-27,37H,2,13-16H2,1H3/b35-21+
InChIKeySYRMJTYLDCMPAS-XICOUIIWSA-N
MW567.53 g/mol
LogP8.18
Rot. Bonds6

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

2-bromo-4-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]-6-ethoxyphenol (PubChem CID 3393057) has the molecular formula C33H31BrN2O2 and a molecular weight of 567.53 g/mol. Its IUPAC name is 2-bromo-4-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-bromo-4-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]-6-ethoxyphenol
PubChem CID3393057
Molecular FormulaC33H31BrN2O2
Molecular Weight567.53 g/mol
Exact Mass566.16
IUPAC Name2-bromo-4-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]-6-ethoxyphenol
SMILESCCOc1cc(/C=N/c2cc3c4c(c2)C(c2ccccc2)CCN4CCC3c2ccccc2)cc(Br)c1O
InChIInChI=1S/C33H31BrN2O2/c1-2-38-31-18-22(17-30(34)33(31)37)21-35-25-19-28-26(23-9-5-3-6-10-23)13-15-36-16-14-27(29(20-25)32(28)36)24-11-7-4-8-12-24/h3-12,17-21,26-27,37H,2,13-16H2,1H3/b35-21+
InChIKeySYRMJTYLDCMPAS-XICOUIIWSA-N
XLogP8.18
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.53
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]-6-ethoxyphenol?
The IUPAC name of 2-bromo-4-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]-6-ethoxyphenol (CID 3393057) is 2-bromo-4-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]-6-ethoxyphenol.
What is the SMILES notation for 2-bromo-4-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]-6-ethoxyphenol?
The canonical SMILES for 2-bromo-4-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]-6-ethoxyphenol is CCOc1cc(/C=N/c2cc3c4c(c2)C(c2ccccc2)CCN4CCC3c2ccccc2)cc(Br)c1O.
What is the InChIKey of 2-bromo-4-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]-6-ethoxyphenol?
The InChIKey is SYRMJTYLDCMPAS-XICOUIIWSA-N. The full InChI is InChI=1S/C33H31BrN2O2/c1-2-38-31-18-22(17-30(34)33(31)37)21-35-25-19-28-26(23-9-5-3-6-10-23)13-15-36-16-14-27(29(20-25)32(28)36)24-11-7-4-8-12-24/h3-12,17-21,26-27,37H,2,13-16H2,1H3/b35-21+.
What are the key properties of 2-bromo-4-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]-6-ethoxyphenol?
2-bromo-4-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]-6-ethoxyphenol has a molecular weight of 567.53 g/mol, XLogP of 8.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)iminomethyl]-6-ethoxyphenol is sourced from PubChem (CID 3393057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).