1-(9-bromophenanthren-3-yl)-2-isoquinolin-2-ium-2-ylethanone

C25H17BrNO+ — CID 88563694

IUPAC1-(9-bromophenanthren-3-yl)-2-isoquinolin-2-ium-2-ylethanone
SMILESO=C(C[n+]1ccc2ccccc2c1)c1ccc2cc(Br)c3ccccc3c2c1
InChIInChI=1S/C25H17BrNO/c26-24-14-18-9-10-19(13-23(18)21-7-3-4-8-22(21)24)25(28)16-27-12-11-17-5-1-2-6-20(17)15-27/h1-15H,16H2/q+1
InChIKeyVSXKNOWNZBMYQO-UHFFFAOYSA-N
MW427.32 g/mol
LogP6.08
Rot. Bonds3

About 1-(9-bromophenanthren-3-yl)-2-isoquinolin-2-ium-2-ylethanone

1-(9-bromophenanthren-3-yl)-2-isoquinolin-2-ium-2-ylethanone (PubChem CID 88563694) has the molecular formula C25H17BrNO+ and a molecular weight of 427.32 g/mol. Its IUPAC name is 1-(9-bromophenanthren-3-yl)-2-isoquinolin-2-ium-2-ylethanone.

Molecular Properties

Compound Name1-(9-bromophenanthren-3-yl)-2-isoquinolin-2-ium-2-ylethanone
PubChem CID88563694
Molecular FormulaC25H17BrNO+
Molecular Weight427.32 g/mol
Exact Mass426.05
IUPAC Name1-(9-bromophenanthren-3-yl)-2-isoquinolin-2-ium-2-ylethanone
SMILESO=C(C[n+]1ccc2ccccc2c1)c1ccc2cc(Br)c3ccccc3c2c1
InChIInChI=1S/C25H17BrNO/c26-24-14-18-9-10-19(13-23(18)21-7-3-4-8-22(21)24)25(28)16-27-12-11-17-5-1-2-6-20(17)15-27/h1-15H,16H2/q+1
InChIKeyVSXKNOWNZBMYQO-UHFFFAOYSA-N
XLogP6.08
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.32
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(9-bromophenanthren-3-yl)-2-isoquinolin-2-ium-2-ylethanone?
The IUPAC name of 1-(9-bromophenanthren-3-yl)-2-isoquinolin-2-ium-2-ylethanone (CID 88563694) is 1-(9-bromophenanthren-3-yl)-2-isoquinolin-2-ium-2-ylethanone.
What is the SMILES notation for 1-(9-bromophenanthren-3-yl)-2-isoquinolin-2-ium-2-ylethanone?
The canonical SMILES for 1-(9-bromophenanthren-3-yl)-2-isoquinolin-2-ium-2-ylethanone is O=C(C[n+]1ccc2ccccc2c1)c1ccc2cc(Br)c3ccccc3c2c1.
What is the InChIKey of 1-(9-bromophenanthren-3-yl)-2-isoquinolin-2-ium-2-ylethanone?
The InChIKey is VSXKNOWNZBMYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrNO/c26-24-14-18-9-10-19(13-23(18)21-7-3-4-8-22(21)24)25(28)16-27-12-11-17-5-1-2-6-20(17)15-27/h1-15H,16H2/q+1.
What are the key properties of 1-(9-bromophenanthren-3-yl)-2-isoquinolin-2-ium-2-ylethanone?
1-(9-bromophenanthren-3-yl)-2-isoquinolin-2-ium-2-ylethanone has a molecular weight of 427.32 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-bromophenanthren-3-yl)-2-isoquinolin-2-ium-2-ylethanone is sourced from PubChem (CID 88563694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).