2-(3,5-dimethylcyclohepta-1,3,5-trien-1-yl)-3-(3,5-dimethylphenyl)benzo[g]quinoxaline

C29H26N2 — CID 155365452

IUPAC2-(3,5-dimethylcyclohepta-1,3,5-trien-1-yl)-3-(3,5-dimethylphenyl)benzo[g]quinoxaline
SMILESCC1=CCC(c2nc3cc4ccccc4cc3nc2-c2cc(C)cc(C)c2)=CC(C)=C1
InChIInChI=1S/C29H26N2/c1-18-9-10-24(13-19(2)11-18)28-29(25-14-20(3)12-21(4)15-25)31-27-17-23-8-6-5-7-22(23)16-26(27)30-28/h5-9,11-17H,10H2,1-4H3
InChIKeyOUKLZQXFTQRAQK-UHFFFAOYSA-N
MW402.54 g/mol
LogP7.75
Rot. Bonds2

About 2-(3,5-dimethylcyclohepta-1,3,5-trien-1-yl)-3-(3,5-dimethylphenyl)benzo[g]quinoxaline

2-(3,5-dimethylcyclohepta-1,3,5-trien-1-yl)-3-(3,5-dimethylphenyl)benzo[g]quinoxaline (PubChem CID 155365452) has the molecular formula C29H26N2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-(3,5-dimethylcyclohepta-1,3,5-trien-1-yl)-3-(3,5-dimethylphenyl)benzo[g]quinoxaline.

Molecular Properties

Compound Name2-(3,5-dimethylcyclohepta-1,3,5-trien-1-yl)-3-(3,5-dimethylphenyl)benzo[g]quinoxaline
PubChem CID155365452
Molecular FormulaC29H26N2
Molecular Weight402.54 g/mol
Exact Mass402.21
IUPAC Name2-(3,5-dimethylcyclohepta-1,3,5-trien-1-yl)-3-(3,5-dimethylphenyl)benzo[g]quinoxaline
SMILESCC1=CCC(c2nc3cc4ccccc4cc3nc2-c2cc(C)cc(C)c2)=CC(C)=C1
InChIInChI=1S/C29H26N2/c1-18-9-10-24(13-19(2)11-18)28-29(25-14-20(3)12-21(4)15-25)31-27-17-23-8-6-5-7-22(23)16-26(27)30-28/h5-9,11-17H,10H2,1-4H3
InChIKeyOUKLZQXFTQRAQK-UHFFFAOYSA-N
XLogP7.75
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylcyclohepta-1,3,5-trien-1-yl)-3-(3,5-dimethylphenyl)benzo[g]quinoxaline?
The IUPAC name of 2-(3,5-dimethylcyclohepta-1,3,5-trien-1-yl)-3-(3,5-dimethylphenyl)benzo[g]quinoxaline (CID 155365452) is 2-(3,5-dimethylcyclohepta-1,3,5-trien-1-yl)-3-(3,5-dimethylphenyl)benzo[g]quinoxaline.
What is the SMILES notation for 2-(3,5-dimethylcyclohepta-1,3,5-trien-1-yl)-3-(3,5-dimethylphenyl)benzo[g]quinoxaline?
The canonical SMILES for 2-(3,5-dimethylcyclohepta-1,3,5-trien-1-yl)-3-(3,5-dimethylphenyl)benzo[g]quinoxaline is CC1=CCC(c2nc3cc4ccccc4cc3nc2-c2cc(C)cc(C)c2)=CC(C)=C1.
What is the InChIKey of 2-(3,5-dimethylcyclohepta-1,3,5-trien-1-yl)-3-(3,5-dimethylphenyl)benzo[g]quinoxaline?
The InChIKey is OUKLZQXFTQRAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2/c1-18-9-10-24(13-19(2)11-18)28-29(25-14-20(3)12-21(4)15-25)31-27-17-23-8-6-5-7-22(23)16-26(27)30-28/h5-9,11-17H,10H2,1-4H3.
What are the key properties of 2-(3,5-dimethylcyclohepta-1,3,5-trien-1-yl)-3-(3,5-dimethylphenyl)benzo[g]quinoxaline?
2-(3,5-dimethylcyclohepta-1,3,5-trien-1-yl)-3-(3,5-dimethylphenyl)benzo[g]quinoxaline has a molecular weight of 402.54 g/mol, XLogP of 7.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylcyclohepta-1,3,5-trien-1-yl)-3-(3,5-dimethylphenyl)benzo[g]quinoxaline is sourced from PubChem (CID 155365452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).