5-butyl-2-hexylphenanthridin-6-one

C23H29NO — CID 71082496

IUPAC5-butyl-2-hexylphenanthridin-6-one
SMILESCCCCCCc1ccc2c(c1)c1ccccc1c(=O)n2CCCC
InChIInChI=1S/C23H29NO/c1-3-5-7-8-11-18-14-15-22-21(17-18)19-12-9-10-13-20(19)23(25)24(22)16-6-4-2/h9-10,12-15,17H,3-8,11,16H2,1-2H3
InChIKeyFQHADSJCOQHCSU-UHFFFAOYSA-N
MW335.49 g/mol
LogP6.08
Rot. Bonds8

About 5-butyl-2-hexylphenanthridin-6-one

5-butyl-2-hexylphenanthridin-6-one (PubChem CID 71082496) has the molecular formula C23H29NO and a molecular weight of 335.49 g/mol. Its IUPAC name is 5-butyl-2-hexylphenanthridin-6-one.

Molecular Properties

Compound Name5-butyl-2-hexylphenanthridin-6-one
PubChem CID71082496
Molecular FormulaC23H29NO
Molecular Weight335.49 g/mol
Exact Mass335.22
IUPAC Name5-butyl-2-hexylphenanthridin-6-one
SMILESCCCCCCc1ccc2c(c1)c1ccccc1c(=O)n2CCCC
InChIInChI=1S/C23H29NO/c1-3-5-7-8-11-18-14-15-22-21(17-18)19-12-9-10-13-20(19)23(25)24(22)16-6-4-2/h9-10,12-15,17H,3-8,11,16H2,1-2H3
InChIKeyFQHADSJCOQHCSU-UHFFFAOYSA-N
XLogP6.08
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.49
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-hexylphenanthridin-6-one?
The IUPAC name of 5-butyl-2-hexylphenanthridin-6-one (CID 71082496) is 5-butyl-2-hexylphenanthridin-6-one.
What is the SMILES notation for 5-butyl-2-hexylphenanthridin-6-one?
The canonical SMILES for 5-butyl-2-hexylphenanthridin-6-one is CCCCCCc1ccc2c(c1)c1ccccc1c(=O)n2CCCC.
What is the InChIKey of 5-butyl-2-hexylphenanthridin-6-one?
The InChIKey is FQHADSJCOQHCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO/c1-3-5-7-8-11-18-14-15-22-21(17-18)19-12-9-10-13-20(19)23(25)24(22)16-6-4-2/h9-10,12-15,17H,3-8,11,16H2,1-2H3.
What are the key properties of 5-butyl-2-hexylphenanthridin-6-one?
5-butyl-2-hexylphenanthridin-6-one has a molecular weight of 335.49 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-hexylphenanthridin-6-one is sourced from PubChem (CID 71082496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).