8-benzyl-3-(4-bromophenyl)-12-methoxy-2,4,5,11-tetraza-8-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene

C23H21BrN5O+ — CID 143152154

IUPAC8-benzyl-3-(4-bromophenyl)-12-methoxy-2,4,5,11-tetraza-8-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene
SMILESCOc1ccc2c(n1)C[NH+](Cc1ccccc1)Cc1nnc(-c3ccc(Br)cc3)n1-2
InChIInChI=1S/C23H20BrN5O/c1-30-22-12-11-20-19(25-22)14-28(13-16-5-3-2-4-6-16)15-21-26-27-23(29(20)21)17-7-9-18(24)10-8-17/h2-12H,13-15H2,1H3/p+1
InChIKeyCVTSYLSMNAUORV-UHFFFAOYSA-O
MW463.36 g/mol
LogP3.20
Rot. Bonds4

About 8-benzyl-3-(4-bromophenyl)-12-methoxy-2,4,5,11-tetraza-8-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene

8-benzyl-3-(4-bromophenyl)-12-methoxy-2,4,5,11-tetraza-8-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene (PubChem CID 143152154) has the molecular formula C23H21BrN5O+ and a molecular weight of 463.36 g/mol. Its IUPAC name is 8-benzyl-3-(4-bromophenyl)-12-methoxy-2,4,5,11-tetraza-8-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene.

Molecular Properties

Compound Name8-benzyl-3-(4-bromophenyl)-12-methoxy-2,4,5,11-tetraza-8-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene
PubChem CID143152154
Molecular FormulaC23H21BrN5O+
Molecular Weight463.36 g/mol
Exact Mass462.09
IUPAC Name8-benzyl-3-(4-bromophenyl)-12-methoxy-2,4,5,11-tetraza-8-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene
SMILESCOc1ccc2c(n1)C[NH+](Cc1ccccc1)Cc1nnc(-c3ccc(Br)cc3)n1-2
InChIInChI=1S/C23H20BrN5O/c1-30-22-12-11-20-19(25-22)14-28(13-16-5-3-2-4-6-16)15-21-26-27-23(29(20)21)17-7-9-18(24)10-8-17/h2-12H,13-15H2,1H3/p+1
InChIKeyCVTSYLSMNAUORV-UHFFFAOYSA-O
XLogP3.20
TPSA57.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-benzyl-3-(4-bromophenyl)-12-methoxy-2,4,5,11-tetraza-8-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-(4-bromophenyl)-12-methoxy-2,4,5,11-tetraza-8-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene?
The IUPAC name of 8-benzyl-3-(4-bromophenyl)-12-methoxy-2,4,5,11-tetraza-8-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene (CID 143152154) is 8-benzyl-3-(4-bromophenyl)-12-methoxy-2,4,5,11-tetraza-8-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene.
What is the SMILES notation for 8-benzyl-3-(4-bromophenyl)-12-methoxy-2,4,5,11-tetraza-8-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene?
The canonical SMILES for 8-benzyl-3-(4-bromophenyl)-12-methoxy-2,4,5,11-tetraza-8-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene is COc1ccc2c(n1)C[NH+](Cc1ccccc1)Cc1nnc(-c3ccc(Br)cc3)n1-2.
What is the InChIKey of 8-benzyl-3-(4-bromophenyl)-12-methoxy-2,4,5,11-tetraza-8-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene?
The InChIKey is CVTSYLSMNAUORV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20BrN5O/c1-30-22-12-11-20-19(25-22)14-28(13-16-5-3-2-4-6-16)15-21-26-27-23(29(20)21)17-7-9-18(24)10-8-17/h2-12H,13-15H2,1H3/p+1.
What are the key properties of 8-benzyl-3-(4-bromophenyl)-12-methoxy-2,4,5,11-tetraza-8-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene?
8-benzyl-3-(4-bromophenyl)-12-methoxy-2,4,5,11-tetraza-8-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene has a molecular weight of 463.36 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-(4-bromophenyl)-12-methoxy-2,4,5,11-tetraza-8-azoniatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene is sourced from PubChem (CID 143152154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).