3-[3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]-1,2-dihydropyridine

C34H33BrN2 — CID 89001335

IUPAC3-[3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]-1,2-dihydropyridine
SMILESBrC1=CCCC(C2=CC(C3C=CC=C(C4=CN=CCC4)C3)=CC(c3cccc(C4=CC=CNC4)c3)C2)=C1
InChIInChI=1S/C34H33BrN2/c35-34-13-3-10-28(21-34)33-19-31(26-8-1-6-24(16-26)29-11-4-14-36-22-29)18-32(20-33)27-9-2-7-25(17-27)30-12-5-15-37-23-30/h1-2,4,6-9,11,13-16,18,20-21,23,27,31,36H,3,5,10,12,17,19,22H2
InChIKeyZALKNWXTLZAOND-UHFFFAOYSA-N
MW549.56 g/mol
LogP8.78
Rot. Bonds5

About 3-[3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]-1,2-dihydropyridine

3-[3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]-1,2-dihydropyridine (PubChem CID 89001335) has the molecular formula C34H33BrN2 and a molecular weight of 549.56 g/mol. Its IUPAC name is 3-[3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]-1,2-dihydropyridine.

Molecular Properties

Compound Name3-[3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]-1,2-dihydropyridine
PubChem CID89001335
Molecular FormulaC34H33BrN2
Molecular Weight549.56 g/mol
Exact Mass548.18
IUPAC Name3-[3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]-1,2-dihydropyridine
SMILESBrC1=CCCC(C2=CC(C3C=CC=C(C4=CN=CCC4)C3)=CC(c3cccc(C4=CC=CNC4)c3)C2)=C1
InChIInChI=1S/C34H33BrN2/c35-34-13-3-10-28(21-34)33-19-31(26-8-1-6-24(16-26)29-11-4-14-36-22-29)18-32(20-33)27-9-2-7-25(17-27)30-12-5-15-37-23-30/h1-2,4,6-9,11,13-16,18,20-21,23,27,31,36H,3,5,10,12,17,19,22H2
InChIKeyZALKNWXTLZAOND-UHFFFAOYSA-N
XLogP8.78
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.56
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]-1,2-dihydropyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]-1,2-dihydropyridine?
The IUPAC name of 3-[3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]-1,2-dihydropyridine (CID 89001335) is 3-[3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]-1,2-dihydropyridine.
What is the SMILES notation for 3-[3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]-1,2-dihydropyridine?
The canonical SMILES for 3-[3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]-1,2-dihydropyridine is BrC1=CCCC(C2=CC(C3C=CC=C(C4=CN=CCC4)C3)=CC(c3cccc(C4=CC=CNC4)c3)C2)=C1.
What is the InChIKey of 3-[3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]-1,2-dihydropyridine?
The InChIKey is ZALKNWXTLZAOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33BrN2/c35-34-13-3-10-28(21-34)33-19-31(26-8-1-6-24(16-26)29-11-4-14-36-22-29)18-32(20-33)27-9-2-7-25(17-27)30-12-5-15-37-23-30/h1-2,4,6-9,11,13-16,18,20-21,23,27,31,36H,3,5,10,12,17,19,22H2.
What are the key properties of 3-[3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]-1,2-dihydropyridine?
3-[3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]-1,2-dihydropyridine has a molecular weight of 549.56 g/mol, XLogP of 8.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-(3-bromocyclohexa-1,3-dien-1-yl)-3-[5-(3,4-dihydropyridin-5-yl)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]phenyl]-1,2-dihydropyridine is sourced from PubChem (CID 89001335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).