2-[[3-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]methyl]-4-phenyl-1H-triazete

C26H23N3 — CID 118123134

IUPAC2-[[3-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]methyl]-4-phenyl-1H-triazete
SMILESC1=CCCC(c2cccc(-c3cccc(Cn4nc(-c5ccccc5)[nH]4)c3)c2)=C1
InChIInChI=1S/C26H23N3/c1-3-10-21(11-4-1)24-15-8-16-25(18-24)23-14-7-9-20(17-23)19-29-27-26(28-29)22-12-5-2-6-13-22/h1-3,5-10,12-18H,4,11,19H2,(H,27,28)
InChIKeyZOXGFHSHMBOZQO-UHFFFAOYSA-N
MW377.49 g/mol
LogP6.33
Rot. Bonds5

About 2-[[3-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]methyl]-4-phenyl-1H-triazete

2-[[3-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]methyl]-4-phenyl-1H-triazete (PubChem CID 118123134) has the molecular formula C26H23N3 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[[3-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]methyl]-4-phenyl-1H-triazete.

Molecular Properties

Compound Name2-[[3-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]methyl]-4-phenyl-1H-triazete
PubChem CID118123134
Molecular FormulaC26H23N3
Molecular Weight377.49 g/mol
Exact Mass377.19
IUPAC Name2-[[3-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]methyl]-4-phenyl-1H-triazete
SMILESC1=CCCC(c2cccc(-c3cccc(Cn4nc(-c5ccccc5)[nH]4)c3)c2)=C1
InChIInChI=1S/C26H23N3/c1-3-10-21(11-4-1)24-15-8-16-25(18-24)23-14-7-9-20(17-23)19-29-27-26(28-29)22-12-5-2-6-13-22/h1-3,5-10,12-18H,4,11,19H2,(H,27,28)
InChIKeyZOXGFHSHMBOZQO-UHFFFAOYSA-N
XLogP6.33
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]methyl]-4-phenyl-1H-triazete?
The IUPAC name of 2-[[3-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]methyl]-4-phenyl-1H-triazete (CID 118123134) is 2-[[3-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]methyl]-4-phenyl-1H-triazete.
What is the SMILES notation for 2-[[3-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]methyl]-4-phenyl-1H-triazete?
The canonical SMILES for 2-[[3-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]methyl]-4-phenyl-1H-triazete is C1=CCCC(c2cccc(-c3cccc(Cn4nc(-c5ccccc5)[nH]4)c3)c2)=C1.
What is the InChIKey of 2-[[3-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]methyl]-4-phenyl-1H-triazete?
The InChIKey is ZOXGFHSHMBOZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3/c1-3-10-21(11-4-1)24-15-8-16-25(18-24)23-14-7-9-20(17-23)19-29-27-26(28-29)22-12-5-2-6-13-22/h1-3,5-10,12-18H,4,11,19H2,(H,27,28).
What are the key properties of 2-[[3-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]methyl]-4-phenyl-1H-triazete?
2-[[3-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]methyl]-4-phenyl-1H-triazete has a molecular weight of 377.49 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]methyl]-4-phenyl-1H-triazete is sourced from PubChem (CID 118123134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).