2-phenanthridin-5-ium-5-yl-1-phenylethanone bromide

C21H16BrNO — CID 11948764

IUPAC2-phenanthridin-5-ium-5-yl-1-phenylethanone bromide
SMILESO=C(C[n+]1cc2ccccc2c2ccccc21)c1ccccc1.[Br-]
InChIInChI=1S/C21H16NO.BrH/c23-21(16-8-2-1-3-9-16)15-22-14-17-10-4-5-11-18(17)19-12-6-7-13-20(19)22;/h1-14H,15H2;1H/q+1;/p-1
InChIKeySBKQWNHZYCTMOV-UHFFFAOYSA-M
MW378.27 g/mol
LogP1.17
Rot. Bonds3

About 2-phenanthridin-5-ium-5-yl-1-phenylethanone bromide

2-phenanthridin-5-ium-5-yl-1-phenylethanone bromide (PubChem CID 11948764) has the molecular formula C21H16BrNO and a molecular weight of 378.27 g/mol. Its IUPAC name is 2-phenanthridin-5-ium-5-yl-1-phenylethanone bromide.

Molecular Properties

Compound Name2-phenanthridin-5-ium-5-yl-1-phenylethanone bromide
PubChem CID11948764
Molecular FormulaC21H16BrNO
Molecular Weight378.27 g/mol
Exact Mass377.04
IUPAC Name2-phenanthridin-5-ium-5-yl-1-phenylethanone bromide
SMILESO=C(C[n+]1cc2ccccc2c2ccccc21)c1ccccc1.[Br-]
InChIInChI=1S/C21H16NO.BrH/c23-21(16-8-2-1-3-9-16)15-22-14-17-10-4-5-11-18(17)19-12-6-7-13-20(19)22;/h1-14H,15H2;1H/q+1;/p-1
InChIKeySBKQWNHZYCTMOV-UHFFFAOYSA-M
XLogP1.17
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-2-phenanthridin-5-ium-5-ylethanone
CID 134974761
1-phenanthridin-5-ium-5-ylbutan-2-one
CID 172643796
N-[(E)-(2-phenanthridin-5-ium-5-yl-1-phenylethylidene)amino]aniline bromide
CID 54601853
1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone
CID 139740129
1-phenyl-2-(3-quinolin-2-ylquinolin-1-ium-1-yl)ethanone bromide
CID 15353198
2-benzo[f]quinolin-4-ium-4-yl-1-(3-methoxyphenyl)ethanone bromide
CID 45053213
N-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]benzamide
CID 3888484
2-[1-(anthracene-9-carbonyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139738965
1-phenacylquinolin-1-ium-3-carboxamide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139743072
1-phenacylquinolin-1-ium-6-carboxylic acid
CID 139741398
2-(1-naphthalen-2-yloxyisoquinolin-2-ium-2-yl)-1-phenylethanone
CID 139739670
2-(4-methylquinolin-1-ium-1-yl)-1-naphthalen-2-ylethanone
CID 4592778

Frequently Asked Questions

What is the IUPAC name of 2-phenanthridin-5-ium-5-yl-1-phenylethanone bromide?
The IUPAC name of 2-phenanthridin-5-ium-5-yl-1-phenylethanone bromide (CID 11948764) is 2-phenanthridin-5-ium-5-yl-1-phenylethanone bromide.
What is the SMILES notation for 2-phenanthridin-5-ium-5-yl-1-phenylethanone bromide?
The canonical SMILES for 2-phenanthridin-5-ium-5-yl-1-phenylethanone bromide is O=C(C[n+]1cc2ccccc2c2ccccc21)c1ccccc1.[Br-].
What is the InChIKey of 2-phenanthridin-5-ium-5-yl-1-phenylethanone bromide?
The InChIKey is SBKQWNHZYCTMOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16NO.BrH/c23-21(16-8-2-1-3-9-16)15-22-14-17-10-4-5-11-18(17)19-12-6-7-13-20(19)22;/h1-14H,15H2;1H/q+1;/p-1.
What are the key properties of 2-phenanthridin-5-ium-5-yl-1-phenylethanone bromide?
2-phenanthridin-5-ium-5-yl-1-phenylethanone bromide has a molecular weight of 378.27 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenanthridin-5-ium-5-yl-1-phenylethanone bromide is sourced from PubChem (CID 11948764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).