3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-pyridin-3-ylcyclohexa-1,5-dien-1-yl]pyridine

C22H19BrN2 — CID 91268177

IUPAC3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-pyridin-3-ylcyclohexa-1,5-dien-1-yl]pyridine
SMILESBrC1=CCCC(C2=CC(c3cccnc3)=CC(c3cccnc3)C2)=C1
InChIInChI=1S/C22H19BrN2/c23-22-7-1-4-16(13-22)19-10-20(17-5-2-8-24-14-17)12-21(11-19)18-6-3-9-25-15-18/h2-3,5-10,12-15,21H,1,4,11H2
InChIKeyAOYXZZXHXZKUAK-UHFFFAOYSA-N
MW391.31 g/mol
LogP5.97
Rot. Bonds3

About 3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-pyridin-3-ylcyclohexa-1,5-dien-1-yl]pyridine

3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-pyridin-3-ylcyclohexa-1,5-dien-1-yl]pyridine (PubChem CID 91268177) has the molecular formula C22H19BrN2 and a molecular weight of 391.31 g/mol. Its IUPAC name is 3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-pyridin-3-ylcyclohexa-1,5-dien-1-yl]pyridine.

Molecular Properties

Compound Name3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-pyridin-3-ylcyclohexa-1,5-dien-1-yl]pyridine
PubChem CID91268177
Molecular FormulaC22H19BrN2
Molecular Weight391.31 g/mol
Exact Mass390.07
IUPAC Name3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-pyridin-3-ylcyclohexa-1,5-dien-1-yl]pyridine
SMILESBrC1=CCCC(C2=CC(c3cccnc3)=CC(c3cccnc3)C2)=C1
InChIInChI=1S/C22H19BrN2/c23-22-7-1-4-16(13-22)19-10-20(17-5-2-8-24-14-17)12-21(11-19)18-6-3-9-25-15-18/h2-3,5-10,12-15,21H,1,4,11H2
InChIKeyAOYXZZXHXZKUAK-UHFFFAOYSA-N
XLogP5.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.31
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-pyridin-3-ylcyclohexa-1,5-dien-1-yl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[3-(3-bromophenyl)-5-[5-(1,2-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]pyridine
CID 89001223
3,5-bis[(5R)-5-methyl-3-pyridin-3-ylcyclohepta-1,3,6-trien-1-yl]pyridine
CID 143898102
3-(3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)pyridine
CID 22758233
N,N-diethyl-5-pyridin-3-ylcyclohexa-1,5-dien-1-amine
CID 22758288
3-cyclopent-2-en-1-ylpyridine
CID 131859585
3-(2-bromocyclopropyl)pyridine
CID 130539890
6-pyridin-3-yldiazinan-3-one
CID 20559353
3,5-dipyridin-3-yl-4,5-dihydro-1,2-oxazole;ethane
CID 90790732
3-[3-[3-[3-(3,4-dihydropyridin-5-yl)phenyl]-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
CID 134483889
3-[(2S)-aziridin-2-yl]pyridine
CID 55263397
cyclopenta[c]azepine
CID 638010
2-phenanthren-9-yl-4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 145093945

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-pyridin-3-ylcyclohexa-1,5-dien-1-yl]pyridine?
The IUPAC name of 3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-pyridin-3-ylcyclohexa-1,5-dien-1-yl]pyridine (CID 91268177) is 3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-pyridin-3-ylcyclohexa-1,5-dien-1-yl]pyridine.
What is the SMILES notation for 3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-pyridin-3-ylcyclohexa-1,5-dien-1-yl]pyridine?
The canonical SMILES for 3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-pyridin-3-ylcyclohexa-1,5-dien-1-yl]pyridine is BrC1=CCCC(C2=CC(c3cccnc3)=CC(c3cccnc3)C2)=C1.
What is the InChIKey of 3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-pyridin-3-ylcyclohexa-1,5-dien-1-yl]pyridine?
The InChIKey is AOYXZZXHXZKUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2/c23-22-7-1-4-16(13-22)19-10-20(17-5-2-8-24-14-17)12-21(11-19)18-6-3-9-25-15-18/h2-3,5-10,12-15,21H,1,4,11H2.
What are the key properties of 3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-pyridin-3-ylcyclohexa-1,5-dien-1-yl]pyridine?
3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-pyridin-3-ylcyclohexa-1,5-dien-1-yl]pyridine has a molecular weight of 391.31 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-pyridin-3-ylcyclohexa-1,5-dien-1-yl]pyridine is sourced from PubChem (CID 91268177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).