4-phenanthren-9-ylbut-3-ynamide

C18H13NO — CID 170474048

IUPAC4-phenanthren-9-ylbut-3-ynamide
SMILESNC(=O)CC#Cc1cc2ccccc2c2ccccc12
InChIInChI=1S/C18H13NO/c19-18(20)11-5-7-14-12-13-6-1-2-8-15(13)17-10-4-3-9-16(14)17/h1-4,6,8-10,12H,11H2,(H2,19,20)
InChIKeyQPWHLWIZGMOSDI-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.22
Rot. Bonds1

About 4-phenanthren-9-ylbut-3-ynamide

4-phenanthren-9-ylbut-3-ynamide (PubChem CID 170474048) has the molecular formula C18H13NO and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-phenanthren-9-ylbut-3-ynamide.

Molecular Properties

Compound Name4-phenanthren-9-ylbut-3-ynamide
PubChem CID170474048
Molecular FormulaC18H13NO
Molecular Weight259.31 g/mol
Exact Mass259.10
IUPAC Name4-phenanthren-9-ylbut-3-ynamide
SMILESNC(=O)CC#Cc1cc2ccccc2c2ccccc12
InChIInChI=1S/C18H13NO/c19-18(20)11-5-7-14-12-13-6-1-2-8-15(13)17-10-4-3-9-16(14)17/h1-4,6,8-10,12H,11H2,(H2,19,20)
InChIKeyQPWHLWIZGMOSDI-UHFFFAOYSA-N
XLogP3.22
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenanthren-9-ylbut-3-ynamide?
The IUPAC name of 4-phenanthren-9-ylbut-3-ynamide (CID 170474048) is 4-phenanthren-9-ylbut-3-ynamide.
What is the SMILES notation for 4-phenanthren-9-ylbut-3-ynamide?
The canonical SMILES for 4-phenanthren-9-ylbut-3-ynamide is NC(=O)CC#Cc1cc2ccccc2c2ccccc12.
What is the InChIKey of 4-phenanthren-9-ylbut-3-ynamide?
The InChIKey is QPWHLWIZGMOSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO/c19-18(20)11-5-7-14-12-13-6-1-2-8-15(13)17-10-4-3-9-16(14)17/h1-4,6,8-10,12H,11H2,(H2,19,20).
What are the key properties of 4-phenanthren-9-ylbut-3-ynamide?
4-phenanthren-9-ylbut-3-ynamide has a molecular weight of 259.31 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenanthren-9-ylbut-3-ynamide is sourced from PubChem (CID 170474048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).