1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone;4-pyridin-4-ylpyridine;hydrobromide

C24H23BrN2O — CID 174995639

IUPAC1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone;4-pyridin-4-ylpyridine;hydrobromide
SMILESBr.CC(=O)C1(c2ccccc2)C=CC=CC1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C14H14O.C10H8N2.BrH/c1-12(15)14(10-6-3-7-11-14)13-8-4-2-5-9-13;1-5-11-6-2-9(1)10-3-7-12-8-4-10;/h2-10H,11H2,1H3;1-8H;1H
InChIKeyKTCNTZYSVVLGSU-UHFFFAOYSA-N
MW435.37 g/mol
LogP5.75
Rot. Bonds3

About 1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone;4-pyridin-4-ylpyridine;hydrobromide

1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone;4-pyridin-4-ylpyridine;hydrobromide (PubChem CID 174995639) has the molecular formula C24H23BrN2O and a molecular weight of 435.37 g/mol. Its IUPAC name is 1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone;4-pyridin-4-ylpyridine;hydrobromide.

Molecular Properties

Compound Name1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone;4-pyridin-4-ylpyridine;hydrobromide
PubChem CID174995639
Molecular FormulaC24H23BrN2O
Molecular Weight435.37 g/mol
Exact Mass434.10
IUPAC Name1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone;4-pyridin-4-ylpyridine;hydrobromide
SMILESBr.CC(=O)C1(c2ccccc2)C=CC=CC1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C14H14O.C10H8N2.BrH/c1-12(15)14(10-6-3-7-11-14)13-8-4-2-5-9-13;1-5-11-6-2-9(1)10-3-7-12-8-4-10;/h2-10H,11H2,1H3;1-8H;1H
InChIKeyKTCNTZYSVVLGSU-UHFFFAOYSA-N
XLogP5.75
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.37
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-pyridin-4-yl-2H-pyridin-1-yl)acetate;1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone
CID 174997857
1-(6-methoxy-3-pyridinyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 69253966
methyl 1-(2-phenylphenyl)cyclohexa-2,4-diene-1-carboxylate
CID 175165492
methyl N-(1-pyridin-4-ylcyclohexa-2,4-dien-1-yl)carbamate
CID 175283134
[1-(dimethylamino)cyclohexa-2,4-dien-1-yl]-phenylmethanone
CID 154121053
(1S)-1-phenylcyclohexa-2,4-dien-1-amine
CID 97049769
[1-[(1-benzyl-4-pyridin-4-ylpyridin-1-ium-2-yl)methyl]cyclohexa-2,4-dien-1-yl]phosphonic acid;chloride;hydrochloride
CID 173064491
azane;4-phenylpyridine
CID 175775455
formic acid;4-phenylpyridine
CID 162013415
1-(3-methyl-2-phenylazirin-2-yl)ethanone
CID 101479142
1-benzhydrylcyclohexa-2,4-diene-1-carboxylic acid
CID 175775903
1-[1-(2,3-dihydro-1H-benzimidazol-2-yl)cyclohexa-2,4-dien-1-yl]ethanone
CID 175668128

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone;4-pyridin-4-ylpyridine;hydrobromide?
The IUPAC name of 1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone;4-pyridin-4-ylpyridine;hydrobromide (CID 174995639) is 1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone;4-pyridin-4-ylpyridine;hydrobromide.
What is the SMILES notation for 1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone;4-pyridin-4-ylpyridine;hydrobromide?
The canonical SMILES for 1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone;4-pyridin-4-ylpyridine;hydrobromide is Br.CC(=O)C1(c2ccccc2)C=CC=CC1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of 1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone;4-pyridin-4-ylpyridine;hydrobromide?
The InChIKey is KTCNTZYSVVLGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O.C10H8N2.BrH/c1-12(15)14(10-6-3-7-11-14)13-8-4-2-5-9-13;1-5-11-6-2-9(1)10-3-7-12-8-4-10;/h2-10H,11H2,1H3;1-8H;1H.
What are the key properties of 1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone;4-pyridin-4-ylpyridine;hydrobromide?
1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone;4-pyridin-4-ylpyridine;hydrobromide has a molecular weight of 435.37 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylcyclohexa-2,4-dien-1-yl)ethanone;4-pyridin-4-ylpyridine;hydrobromide is sourced from PubChem (CID 174995639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).