5-(4-methoxyphenyl)-2-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine

C26H21N3O — CID 135425612

IUPAC5-(4-methoxyphenyl)-2-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine
SMILESCOc1ccc(C2=NNC(c3ccc(C)cc3)=Nc3c2ccc2ccccc32)cc1
InChIInChI=1S/C26H21N3O/c1-17-7-9-20(10-8-17)26-27-25-22-6-4-3-5-18(22)13-16-23(25)24(28-29-26)19-11-14-21(30-2)15-12-19/h3-16H,1-2H3,(H,27,29)
InChIKeyAFBBIYDYBCCZQG-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.59
Rot. Bonds3

About 5-(4-methoxyphenyl)-2-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine

5-(4-methoxyphenyl)-2-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine (PubChem CID 135425612) has the molecular formula C26H21N3O and a molecular weight of 391.47 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine
PubChem CID135425612
Molecular FormulaC26H21N3O
Molecular Weight391.47 g/mol
Exact Mass391.17
IUPAC Name5-(4-methoxyphenyl)-2-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine
SMILESCOc1ccc(C2=NNC(c3ccc(C)cc3)=Nc3c2ccc2ccccc32)cc1
InChIInChI=1S/C26H21N3O/c1-17-7-9-20(10-8-17)26-27-25-22-6-4-3-5-18(22)13-16-23(25)24(28-29-26)19-11-14-21(30-2)15-12-19/h3-16H,1-2H3,(H,27,29)
InChIKeyAFBBIYDYBCCZQG-UHFFFAOYSA-N
XLogP5.59
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine?
The IUPAC name of 5-(4-methoxyphenyl)-2-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine (CID 135425612) is 5-(4-methoxyphenyl)-2-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine?
The canonical SMILES for 5-(4-methoxyphenyl)-2-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine is COc1ccc(C2=NNC(c3ccc(C)cc3)=Nc3c2ccc2ccccc32)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine?
The InChIKey is AFBBIYDYBCCZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O/c1-17-7-9-20(10-8-17)26-27-25-22-6-4-3-5-18(22)13-16-23(25)24(28-29-26)19-11-14-21(30-2)15-12-19/h3-16H,1-2H3,(H,27,29).
What are the key properties of 5-(4-methoxyphenyl)-2-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine?
5-(4-methoxyphenyl)-2-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine has a molecular weight of 391.47 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-(4-methylphenyl)-3H-benzo[i][1,3,4]benzotriazepine is sourced from PubChem (CID 135425612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).