1-propan-2-ylphenanthrene

C17H16 — CID 12628671

IUPAC1-propan-2-ylphenanthrene
SMILESCC(C)c1cccc2c1ccc1ccccc12
InChIInChI=1S/C17H16/c1-12(2)14-8-5-9-16-15-7-4-3-6-13(15)10-11-17(14)16/h3-12H,1-2H3
InChIKeySCQIKJIHHUQIMC-UHFFFAOYSA-N
MW220.31 g/mol
LogP5.12
Rot. Bonds1

About 1-propan-2-ylphenanthrene

1-propan-2-ylphenanthrene (PubChem CID 12628671) has the molecular formula C17H16 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-propan-2-ylphenanthrene.

Molecular Properties

Compound Name1-propan-2-ylphenanthrene
PubChem CID12628671
Molecular FormulaC17H16
Molecular Weight220.31 g/mol
Exact Mass220.13
IUPAC Name1-propan-2-ylphenanthrene
SMILESCC(C)c1cccc2c1ccc1ccccc12
InChIInChI=1S/C17H16/c1-12(2)14-8-5-9-16-15-7-4-3-6-13(15)10-11-17(14)16/h3-12H,1-2H3
InChIKeySCQIKJIHHUQIMC-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500220.31
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylphenanthrene?
The IUPAC name of 1-propan-2-ylphenanthrene (CID 12628671) is 1-propan-2-ylphenanthrene.
What is the SMILES notation for 1-propan-2-ylphenanthrene?
The canonical SMILES for 1-propan-2-ylphenanthrene is CC(C)c1cccc2c1ccc1ccccc12.
What is the InChIKey of 1-propan-2-ylphenanthrene?
The InChIKey is SCQIKJIHHUQIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16/c1-12(2)14-8-5-9-16-15-7-4-3-6-13(15)10-11-17(14)16/h3-12H,1-2H3.
What are the key properties of 1-propan-2-ylphenanthrene?
1-propan-2-ylphenanthrene has a molecular weight of 220.31 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylphenanthrene is sourced from PubChem (CID 12628671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).