8-butan-2-yl-2-phenyl-1,10-phenanthroline

C22H20N2 — CID 58850569

IUPAC8-butan-2-yl-2-phenyl-1,10-phenanthroline
SMILESCCC(C)c1cnc2c(ccc3ccc(-c4ccccc4)nc32)c1
InChIInChI=1S/C22H20N2/c1-3-15(2)19-13-18-10-9-17-11-12-20(16-7-5-4-6-8-16)24-22(17)21(18)23-14-19/h4-15H,3H2,1-2H3
InChIKeyZVGQWJDSLLECGL-UHFFFAOYSA-N
MW312.42 g/mol
LogP5.96
Rot. Bonds3

About 8-butan-2-yl-2-phenyl-1,10-phenanthroline

8-butan-2-yl-2-phenyl-1,10-phenanthroline (PubChem CID 58850569) has the molecular formula C22H20N2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 8-butan-2-yl-2-phenyl-1,10-phenanthroline.

Molecular Properties

Compound Name8-butan-2-yl-2-phenyl-1,10-phenanthroline
PubChem CID58850569
Molecular FormulaC22H20N2
Molecular Weight312.42 g/mol
Exact Mass312.16
IUPAC Name8-butan-2-yl-2-phenyl-1,10-phenanthroline
SMILESCCC(C)c1cnc2c(ccc3ccc(-c4ccccc4)nc32)c1
InChIInChI=1S/C22H20N2/c1-3-15(2)19-13-18-10-9-17-11-12-20(16-7-5-4-6-8-16)24-22(17)21(18)23-14-19/h4-15H,3H2,1-2H3
InChIKeyZVGQWJDSLLECGL-UHFFFAOYSA-N
XLogP5.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.42
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-butan-2-yl-2-phenyl-1,10-phenanthroline 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 8-butan-2-yl-2-phenyl-1,10-phenanthroline?
The IUPAC name of 8-butan-2-yl-2-phenyl-1,10-phenanthroline (CID 58850569) is 8-butan-2-yl-2-phenyl-1,10-phenanthroline.
What is the SMILES notation for 8-butan-2-yl-2-phenyl-1,10-phenanthroline?
The canonical SMILES for 8-butan-2-yl-2-phenyl-1,10-phenanthroline is CCC(C)c1cnc2c(ccc3ccc(-c4ccccc4)nc32)c1.
What is the InChIKey of 8-butan-2-yl-2-phenyl-1,10-phenanthroline?
The InChIKey is ZVGQWJDSLLECGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2/c1-3-15(2)19-13-18-10-9-17-11-12-20(16-7-5-4-6-8-16)24-22(17)21(18)23-14-19/h4-15H,3H2,1-2H3.
What are the key properties of 8-butan-2-yl-2-phenyl-1,10-phenanthroline?
8-butan-2-yl-2-phenyl-1,10-phenanthroline has a molecular weight of 312.42 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butan-2-yl-2-phenyl-1,10-phenanthroline is sourced from PubChem (CID 58850569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).