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

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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).