1-phenyl-2-(4-pyren-1-ylpyridin-1-ium-1-yl)ethanone

C29H20NO+ — CID 139731492

IUPAC1-phenyl-2-(4-pyren-1-ylpyridin-1-ium-1-yl)ethanone
SMILESO=C(C[n+]1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1)c1ccccc1
InChIInChI=1S/C29H20NO/c31-27(21-5-2-1-3-6-21)19-30-17-15-20(16-18-30)25-13-11-24-10-9-22-7-4-8-23-12-14-26(25)29(24)28(22)23/h1-18H,19H2/q+1
InChIKeyPJKBRUNTEFSNMT-UHFFFAOYSA-N
MW398.49 g/mol
LogP6.42
Rot. Bonds4

About 1-phenyl-2-(4-pyren-1-ylpyridin-1-ium-1-yl)ethanone

1-phenyl-2-(4-pyren-1-ylpyridin-1-ium-1-yl)ethanone (PubChem CID 139731492) has the molecular formula C29H20NO+ and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-phenyl-2-(4-pyren-1-ylpyridin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-phenyl-2-(4-pyren-1-ylpyridin-1-ium-1-yl)ethanone
PubChem CID139731492
Molecular FormulaC29H20NO+
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name1-phenyl-2-(4-pyren-1-ylpyridin-1-ium-1-yl)ethanone
SMILESO=C(C[n+]1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1)c1ccccc1
InChIInChI=1S/C29H20NO/c31-27(21-5-2-1-3-6-21)19-30-17-15-20(16-18-30)25-13-11-24-10-9-22-7-4-8-23-12-14-26(25)29(24)28(22)23/h1-18H,19H2/q+1
InChIKeyPJKBRUNTEFSNMT-UHFFFAOYSA-N
XLogP6.42
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 56.42
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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Related Compounds

phenyl-(4-pyren-1-ylphenyl)methanone
CID 102198939
2-[4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]-1-pyren-1-ylethanone
CID 102224155
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
1-phenyl-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone bromide
CID 44783997
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
2-[4-(anthracene-9-carbonyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731824
2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone
CID 170860195
2-(4-aminopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 46786462
1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 59775997
2-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-phenylethanone
CID 135765089
1-(2-phenyl-5-pyren-1-ylphenyl)pyrene
CID 156656853

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(4-pyren-1-ylpyridin-1-ium-1-yl)ethanone?
The IUPAC name of 1-phenyl-2-(4-pyren-1-ylpyridin-1-ium-1-yl)ethanone (CID 139731492) is 1-phenyl-2-(4-pyren-1-ylpyridin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-phenyl-2-(4-pyren-1-ylpyridin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-phenyl-2-(4-pyren-1-ylpyridin-1-ium-1-yl)ethanone is O=C(C[n+]1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(4-pyren-1-ylpyridin-1-ium-1-yl)ethanone?
The InChIKey is PJKBRUNTEFSNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20NO/c31-27(21-5-2-1-3-6-21)19-30-17-15-20(16-18-30)25-13-11-24-10-9-22-7-4-8-23-12-14-26(25)29(24)28(22)23/h1-18H,19H2/q+1.
What are the key properties of 1-phenyl-2-(4-pyren-1-ylpyridin-1-ium-1-yl)ethanone?
1-phenyl-2-(4-pyren-1-ylpyridin-1-ium-1-yl)ethanone has a molecular weight of 398.49 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(4-pyren-1-ylpyridin-1-ium-1-yl)ethanone is sourced from PubChem (CID 139731492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).