8,9-dihydrocyclopenta[a]acenaphthylen-9-ide;1,4-diphenylquinolin-1-ium

C36H25N — CID 90473671

IUPAC8,9-dihydrocyclopenta[a]acenaphthylen-9-ide;1,4-diphenylquinolin-1-ium
SMILES[C-]1=C2C(=CC1)c1cccc3cccc2c13.c1ccc(-c2cc[n+](-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C21H16N.C15H9/c1-3-9-17(10-4-1)19-15-16-22(18-11-5-2-6-12-18)21-14-8-7-13-20(19)21;1-4-10-5-2-9-14-12-7-3-6-11(12)13(8-1)15(10)14/h1-16H;1-2,4-6,8-9H,3H2/q+1;-1
InChIKeySUSQDBIQKSFCAA-UHFFFAOYSA-N
MW471.60 g/mol
LogP8.61
Rot. Bonds2

About 8,9-dihydrocyclopenta[a]acenaphthylen-9-ide;1,4-diphenylquinolin-1-ium

8,9-dihydrocyclopenta[a]acenaphthylen-9-ide;1,4-diphenylquinolin-1-ium (PubChem CID 90473671) has the molecular formula C36H25N and a molecular weight of 471.60 g/mol. Its IUPAC name is 8,9-dihydrocyclopenta[a]acenaphthylen-9-ide;1,4-diphenylquinolin-1-ium.

Molecular Properties

Compound Name8,9-dihydrocyclopenta[a]acenaphthylen-9-ide;1,4-diphenylquinolin-1-ium
PubChem CID90473671
Molecular FormulaC36H25N
Molecular Weight471.60 g/mol
Exact Mass471.20
IUPAC Name8,9-dihydrocyclopenta[a]acenaphthylen-9-ide;1,4-diphenylquinolin-1-ium
SMILES[C-]1=C2C(=CC1)c1cccc3cccc2c13.c1ccc(-c2cc[n+](-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C21H16N.C15H9/c1-3-9-17(10-4-1)19-15-16-22(18-11-5-2-6-12-18)21-14-8-7-13-20(19)21;1-4-10-5-2-9-14-12-7-3-6-11(12)13(8-1)15(10)14/h1-16H;1-2,4-6,8-9H,3H2/q+1;-1
InChIKeySUSQDBIQKSFCAA-UHFFFAOYSA-N
XLogP8.61
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8,9-dihydrocyclopenta[a]acenaphthylen-9-ide;1,4-diphenylquinolin-1-ium?
The IUPAC name of 8,9-dihydrocyclopenta[a]acenaphthylen-9-ide;1,4-diphenylquinolin-1-ium (CID 90473671) is 8,9-dihydrocyclopenta[a]acenaphthylen-9-ide;1,4-diphenylquinolin-1-ium.
What is the SMILES notation for 8,9-dihydrocyclopenta[a]acenaphthylen-9-ide;1,4-diphenylquinolin-1-ium?
The canonical SMILES for 8,9-dihydrocyclopenta[a]acenaphthylen-9-ide;1,4-diphenylquinolin-1-ium is [C-]1=C2C(=CC1)c1cccc3cccc2c13.c1ccc(-c2cc[n+](-c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 8,9-dihydrocyclopenta[a]acenaphthylen-9-ide;1,4-diphenylquinolin-1-ium?
The InChIKey is SUSQDBIQKSFCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N.C15H9/c1-3-9-17(10-4-1)19-15-16-22(18-11-5-2-6-12-18)21-14-8-7-13-20(19)21;1-4-10-5-2-9-14-12-7-3-6-11(12)13(8-1)15(10)14/h1-16H;1-2,4-6,8-9H,3H2/q+1;-1.
What are the key properties of 8,9-dihydrocyclopenta[a]acenaphthylen-9-ide;1,4-diphenylquinolin-1-ium?
8,9-dihydrocyclopenta[a]acenaphthylen-9-ide;1,4-diphenylquinolin-1-ium has a molecular weight of 471.60 g/mol, XLogP of 8.61, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dihydrocyclopenta[a]acenaphthylen-9-ide;1,4-diphenylquinolin-1-ium is sourced from PubChem (CID 90473671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).