2,3-dihydro-1H-benzo[a]phenalene

C17H14 — CID 6427872

IUPAC2,3-dihydro-1H-benzo[a]phenalene
SMILESc1ccc2c3c4c(cccc4cc2c1)CCC3
InChIInChI=1S/C17H14/c1-2-9-15-13(5-1)11-14-8-3-6-12-7-4-10-16(15)17(12)14/h1-3,5-6,8-9,11H,4,7,10H2
InChIKeyQUOCOXKLVRYLTP-UHFFFAOYSA-N
MW218.30 g/mol
LogP4.48
Rot. Bonds

About 2,3-dihydro-1H-benzo[a]phenalene

2,3-dihydro-1H-benzo[a]phenalene (PubChem CID 6427872) has the molecular formula C17H14 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2,3-dihydro-1H-benzo[a]phenalene.

Molecular Properties

Compound Name2,3-dihydro-1H-benzo[a]phenalene
PubChem CID6427872
Molecular FormulaC17H14
Molecular Weight218.30 g/mol
Exact Mass218.11
IUPAC Name2,3-dihydro-1H-benzo[a]phenalene
SMILESc1ccc2c3c4c(cccc4cc2c1)CCC3
InChIInChI=1S/C17H14/c1-2-9-15-13(5-1)11-14-8-3-6-12-7-4-10-16(15)17(12)14/h1-3,5-6,8-9,11H,4,7,10H2
InChIKeyQUOCOXKLVRYLTP-UHFFFAOYSA-N
XLogP4.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-benzo[a]phenalene?
The IUPAC name of 2,3-dihydro-1H-benzo[a]phenalene (CID 6427872) is 2,3-dihydro-1H-benzo[a]phenalene.
What is the SMILES notation for 2,3-dihydro-1H-benzo[a]phenalene?
The canonical SMILES for 2,3-dihydro-1H-benzo[a]phenalene is c1ccc2c3c4c(cccc4cc2c1)CCC3.
What is the InChIKey of 2,3-dihydro-1H-benzo[a]phenalene?
The InChIKey is QUOCOXKLVRYLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14/c1-2-9-15-13(5-1)11-14-8-3-6-12-7-4-10-16(15)17(12)14/h1-3,5-6,8-9,11H,4,7,10H2.
What are the key properties of 2,3-dihydro-1H-benzo[a]phenalene?
2,3-dihydro-1H-benzo[a]phenalene has a molecular weight of 218.30 g/mol, XLogP of 4.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-benzo[a]phenalene is sourced from PubChem (CID 6427872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).