2-[1-(anthracene-9-carbonyl)isoquinolin-2-ium-2-yl]-1-phenylethanone

C32H22NO2+ — CID 139738965

IUPAC2-[1-(anthracene-9-carbonyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
SMILESO=C(C[n+]1ccc2ccccc2c1C(=O)c1c2ccccc2cc2ccccc12)c1ccccc1
InChIInChI=1S/C32H22NO2/c34-29(23-11-2-1-3-12-23)21-33-19-18-22-10-4-9-17-28(22)31(33)32(35)30-26-15-7-5-13-24(26)20-25-14-6-8-16-27(25)30/h1-20H,21H2/q+1
InChIKeyUKXZJZHNWNMUBL-UHFFFAOYSA-N
MW452.53 g/mol
LogP6.55
Rot. Bonds5

About 2-[1-(anthracene-9-carbonyl)isoquinolin-2-ium-2-yl]-1-phenylethanone

2-[1-(anthracene-9-carbonyl)isoquinolin-2-ium-2-yl]-1-phenylethanone (PubChem CID 139738965) has the molecular formula C32H22NO2+ and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[1-(anthracene-9-carbonyl)isoquinolin-2-ium-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[1-(anthracene-9-carbonyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
PubChem CID139738965
Molecular FormulaC32H22NO2+
Molecular Weight452.53 g/mol
Exact Mass452.16
IUPAC Name2-[1-(anthracene-9-carbonyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
SMILESO=C(C[n+]1ccc2ccccc2c1C(=O)c1c2ccccc2cc2ccccc12)c1ccccc1
InChIInChI=1S/C32H22NO2/c34-29(23-11-2-1-3-12-23)21-33-19-18-22-10-4-9-17-28(22)31(33)32(35)30-26-15-7-5-13-24(26)20-25-14-6-8-16-27(25)30/h1-20H,21H2/q+1
InChIKeyUKXZJZHNWNMUBL-UHFFFAOYSA-N
XLogP6.55
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(anthracene-9-carbonyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731824
2-[2-(anthracene-9-carbonyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139737489
1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone
CID 139740129
2-(1-naphthalen-2-yloxyisoquinolin-2-ium-2-yl)-1-phenylethanone
CID 139739670
2-[2-(anthracene-9-carbonyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732345
2-phenacylisoquinolin-2-ium-1-carboxamide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739188
2-(1-acetylisoquinolin-2-ium-2-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740439
tetracen-5-yl 2-phenacylisoquinolin-2-ium-1-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740699
1-phenyl-2-[1-(1,2,2-trifluoroethenyl)isoquinolin-2-ium-2-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740174
1-(3-chlorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone
CID 139739288
2-methyl-1-(2-phenacylisoquinolin-2-ium-1-yl)propan-1-one;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740096
(2-benzylisoquinolin-2-ium-1-yl)-naphthalen-2-ylmethanone
CID 139739304

Frequently Asked Questions

What is the IUPAC name of 2-[1-(anthracene-9-carbonyl)isoquinolin-2-ium-2-yl]-1-phenylethanone?
The IUPAC name of 2-[1-(anthracene-9-carbonyl)isoquinolin-2-ium-2-yl]-1-phenylethanone (CID 139738965) is 2-[1-(anthracene-9-carbonyl)isoquinolin-2-ium-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[1-(anthracene-9-carbonyl)isoquinolin-2-ium-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[1-(anthracene-9-carbonyl)isoquinolin-2-ium-2-yl]-1-phenylethanone is O=C(C[n+]1ccc2ccccc2c1C(=O)c1c2ccccc2cc2ccccc12)c1ccccc1.
What is the InChIKey of 2-[1-(anthracene-9-carbonyl)isoquinolin-2-ium-2-yl]-1-phenylethanone?
The InChIKey is UKXZJZHNWNMUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22NO2/c34-29(23-11-2-1-3-12-23)21-33-19-18-22-10-4-9-17-28(22)31(33)32(35)30-26-15-7-5-13-24(26)20-25-14-6-8-16-27(25)30/h1-20H,21H2/q+1.
What are the key properties of 2-[1-(anthracene-9-carbonyl)isoquinolin-2-ium-2-yl]-1-phenylethanone?
2-[1-(anthracene-9-carbonyl)isoquinolin-2-ium-2-yl]-1-phenylethanone has a molecular weight of 452.53 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(anthracene-9-carbonyl)isoquinolin-2-ium-2-yl]-1-phenylethanone is sourced from PubChem (CID 139738965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).