5-butyl-2-tert-butylphenanthridin-6-one

C21H25NO — CID 46885508

IUPAC5-butyl-2-tert-butylphenanthridin-6-one
SMILESCCCCn1c(=O)c2ccccc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C21H25NO/c1-5-6-13-22-19-12-11-15(21(2,3)4)14-18(19)16-9-7-8-10-17(16)20(22)23/h7-12,14H,5-6,13H2,1-4H3
InChIKeyZSNPVTVSKMYBCK-UHFFFAOYSA-N
MW307.44 g/mol
LogP5.25
Rot. Bonds3

About 5-butyl-2-tert-butylphenanthridin-6-one

5-butyl-2-tert-butylphenanthridin-6-one (PubChem CID 46885508) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is 5-butyl-2-tert-butylphenanthridin-6-one.

Molecular Properties

Compound Name5-butyl-2-tert-butylphenanthridin-6-one
PubChem CID46885508
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name5-butyl-2-tert-butylphenanthridin-6-one
SMILESCCCCn1c(=O)c2ccccc2c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C21H25NO/c1-5-6-13-22-19-12-11-15(21(2,3)4)14-18(19)16-9-7-8-10-17(16)20(22)23/h7-12,14H,5-6,13H2,1-4H3
InChIKeyZSNPVTVSKMYBCK-UHFFFAOYSA-N
XLogP5.25
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.44
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6(5H)-Phenanthridinone
CID 1853
2-butyl-6-(butylamino)-1H-benzo(de)isoquinoline-1,3(2H)-dione
CID 87935
4-(N-methyl-2-phenylethylamino)-1-(3,5-dimethyl-4-propionylaminobenzoyl)piperidine
CID 219020
PJ-34
CID 4858
Solvent Yellow 44
CID 75589
1-Methyl-1,2,3,4-tetrahydroquinoline-6-carbaldehyde
CID 2793014
6-Dimethylamino-2-methyl-benzo[de]isoquinoline-1,3-dione
CID 2849973
2-(4-Methylphenyl)isoquinoline-1,3(2H,4H)-dione
CID 3739108
1-[[4-(oxidanylcarbamoyl)phenyl]methyl]-3,4-dihydro-2~{H}-quinoline-6-carboxamide
CID 156024937
2-(3-(4-phenyl-5,6-dihydropyridin-1(2H)-yl)propyl)phenanthridin-6(5H)-one
CID 10216071
4,4-Dimethyl-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 2255761
2-Methyl-6-methylamino-benzo[de]isoquinoline-1,3-dione
CID 3109741

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-tert-butylphenanthridin-6-one?
The IUPAC name of 5-butyl-2-tert-butylphenanthridin-6-one (CID 46885508) is 5-butyl-2-tert-butylphenanthridin-6-one.
What is the SMILES notation for 5-butyl-2-tert-butylphenanthridin-6-one?
The canonical SMILES for 5-butyl-2-tert-butylphenanthridin-6-one is CCCCn1c(=O)c2ccccc2c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 5-butyl-2-tert-butylphenanthridin-6-one?
The InChIKey is ZSNPVTVSKMYBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO/c1-5-6-13-22-19-12-11-15(21(2,3)4)14-18(19)16-9-7-8-10-17(16)20(22)23/h7-12,14H,5-6,13H2,1-4H3.
What are the key properties of 5-butyl-2-tert-butylphenanthridin-6-one?
5-butyl-2-tert-butylphenanthridin-6-one has a molecular weight of 307.44 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-tert-butylphenanthridin-6-one is sourced from PubChem (CID 46885508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).