3,6-ditert-butyl-9-(4-ethenyl-2,6-dimethylphenyl)acridine

C31H35N — CID 176914161

IUPAC3,6-ditert-butyl-9-(4-ethenyl-2,6-dimethylphenyl)acridine
SMILESC=Cc1cc(C)c(-c2c3ccc(C(C)(C)C)cc3nc3cc(C(C)(C)C)ccc23)c(C)c1
InChIInChI=1S/C31H35N/c1-10-21-15-19(2)28(20(3)16-21)29-24-13-11-22(30(4,5)6)17-26(24)32-27-18-23(31(7,8)9)12-14-25(27)29/h10-18H,1H2,2-9H3
InChIKeyREISDMVSAROJOH-UHFFFAOYSA-N
MW421.63 g/mol
LogP8.91
Rot. Bonds2

About 3,6-ditert-butyl-9-(4-ethenyl-2,6-dimethylphenyl)acridine

3,6-ditert-butyl-9-(4-ethenyl-2,6-dimethylphenyl)acridine (PubChem CID 176914161) has the molecular formula C31H35N and a molecular weight of 421.63 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-(4-ethenyl-2,6-dimethylphenyl)acridine.

Molecular Properties

Compound Name3,6-ditert-butyl-9-(4-ethenyl-2,6-dimethylphenyl)acridine
PubChem CID176914161
Molecular FormulaC31H35N
Molecular Weight421.63 g/mol
Exact Mass421.28
IUPAC Name3,6-ditert-butyl-9-(4-ethenyl-2,6-dimethylphenyl)acridine
SMILESC=Cc1cc(C)c(-c2c3ccc(C(C)(C)C)cc3nc3cc(C(C)(C)C)ccc23)c(C)c1
InChIInChI=1S/C31H35N/c1-10-21-15-19(2)28(20(3)16-21)29-24-13-11-22(30(4,5)6)17-26(24)32-27-18-23(31(7,8)9)12-14-25(27)29/h10-18H,1H2,2-9H3
InChIKeyREISDMVSAROJOH-UHFFFAOYSA-N
XLogP8.91
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,6-ditert-butyl-9-(4-ethenyl-2,6-dimethylphenyl)acridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-(4-ethenyl-2,6-dimethylphenyl)acridine?
The IUPAC name of 3,6-ditert-butyl-9-(4-ethenyl-2,6-dimethylphenyl)acridine (CID 176914161) is 3,6-ditert-butyl-9-(4-ethenyl-2,6-dimethylphenyl)acridine.
What is the SMILES notation for 3,6-ditert-butyl-9-(4-ethenyl-2,6-dimethylphenyl)acridine?
The canonical SMILES for 3,6-ditert-butyl-9-(4-ethenyl-2,6-dimethylphenyl)acridine is C=Cc1cc(C)c(-c2c3ccc(C(C)(C)C)cc3nc3cc(C(C)(C)C)ccc23)c(C)c1.
What is the InChIKey of 3,6-ditert-butyl-9-(4-ethenyl-2,6-dimethylphenyl)acridine?
The InChIKey is REISDMVSAROJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N/c1-10-21-15-19(2)28(20(3)16-21)29-24-13-11-22(30(4,5)6)17-26(24)32-27-18-23(31(7,8)9)12-14-25(27)29/h10-18H,1H2,2-9H3.
What are the key properties of 3,6-ditert-butyl-9-(4-ethenyl-2,6-dimethylphenyl)acridine?
3,6-ditert-butyl-9-(4-ethenyl-2,6-dimethylphenyl)acridine has a molecular weight of 421.63 g/mol, XLogP of 8.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-(4-ethenyl-2,6-dimethylphenyl)acridine is sourced from PubChem (CID 176914161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).