3-bromo-6-[5-bromo-6-[(E)-tridec-1-enyl]-2-pyridinyl]-2-[(E)-tridec-1-enyl]pyridine

C36H54Br2N2 — CID 132511935

IUPAC3-bromo-6-[5-bromo-6-[(E)-tridec-1-enyl]-2-pyridinyl]-2-[(E)-tridec-1-enyl]pyridine
SMILESCCCCCCCCCCC/C=C/c1nc(-c2ccc(Br)c(/C=C/CCCCCCCCCCC)n2)ccc1Br
InChIInChI=1S/C36H54Br2N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-31(37)27-29-35(39-33)36-30-28-32(38)34(40-36)26-24-22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22H2,1-2H3/b25-23+,26-24+
InChIKeyZVHMYBNPDHGLKT-OGGGYYITSA-N
MW674.65 g/mol
LogP13.54
Rot. Bonds23

About 3-bromo-6-[5-bromo-6-[(E)-tridec-1-enyl]-2-pyridinyl]-2-[(E)-tridec-1-enyl]pyridine

3-bromo-6-[5-bromo-6-[(E)-tridec-1-enyl]-2-pyridinyl]-2-[(E)-tridec-1-enyl]pyridine (PubChem CID 132511935) has the molecular formula C36H54Br2N2 and a molecular weight of 674.65 g/mol. Its IUPAC name is 3-bromo-6-[5-bromo-6-[(E)-tridec-1-enyl]-2-pyridinyl]-2-[(E)-tridec-1-enyl]pyridine.

Molecular Properties

Compound Name3-bromo-6-[5-bromo-6-[(E)-tridec-1-enyl]-2-pyridinyl]-2-[(E)-tridec-1-enyl]pyridine
PubChem CID132511935
Molecular FormulaC36H54Br2N2
Molecular Weight674.65 g/mol
Exact Mass672.27
IUPAC Name3-bromo-6-[5-bromo-6-[(E)-tridec-1-enyl]-2-pyridinyl]-2-[(E)-tridec-1-enyl]pyridine
SMILESCCCCCCCCCCC/C=C/c1nc(-c2ccc(Br)c(/C=C/CCCCCCCCCCC)n2)ccc1Br
InChIInChI=1S/C36H54Br2N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-31(37)27-29-35(39-33)36-30-28-32(38)34(40-36)26-24-22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22H2,1-2H3/b25-23+,26-24+
InChIKeyZVHMYBNPDHGLKT-OGGGYYITSA-N
XLogP13.54
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.65
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,4-dibromo-2,5-bis(dodec-1-enyl)benzene
CID 67418150
1-bromo-2-oct-1-enylbenzene
CID 54357749
1-bromo-4-[(E)-dec-1-enyl]benzene
CID 102523301
2,5-bis(undec-1-enyl)furan
CID 90706742
[(E)-octadec-1-enyl]benzene
CID 22722345
1-bromo-4-[(E)-dec-1-enyl]-2-methylimidazole
CID 168868603
2-[(E)-dodec-1-enyl]pyridine
CID 166438666
2,4-dibromo-6-[(E)-heptadec-1-enyl]phenol
CID 10767322
(E)-hexadec-6-ene
CID 5352260
nonacos-6-ene
CID 25200821
(E)-nonacos-10-ene
CID 14367300
(Z)-docos-9-ene
CID 11690102

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[5-bromo-6-[(E)-tridec-1-enyl]-2-pyridinyl]-2-[(E)-tridec-1-enyl]pyridine?
The IUPAC name of 3-bromo-6-[5-bromo-6-[(E)-tridec-1-enyl]-2-pyridinyl]-2-[(E)-tridec-1-enyl]pyridine (CID 132511935) is 3-bromo-6-[5-bromo-6-[(E)-tridec-1-enyl]-2-pyridinyl]-2-[(E)-tridec-1-enyl]pyridine.
What is the SMILES notation for 3-bromo-6-[5-bromo-6-[(E)-tridec-1-enyl]-2-pyridinyl]-2-[(E)-tridec-1-enyl]pyridine?
The canonical SMILES for 3-bromo-6-[5-bromo-6-[(E)-tridec-1-enyl]-2-pyridinyl]-2-[(E)-tridec-1-enyl]pyridine is CCCCCCCCCCC/C=C/c1nc(-c2ccc(Br)c(/C=C/CCCCCCCCCCC)n2)ccc1Br.
What is the InChIKey of 3-bromo-6-[5-bromo-6-[(E)-tridec-1-enyl]-2-pyridinyl]-2-[(E)-tridec-1-enyl]pyridine?
The InChIKey is ZVHMYBNPDHGLKT-OGGGYYITSA-N. The full InChI is InChI=1S/C36H54Br2N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-31(37)27-29-35(39-33)36-30-28-32(38)34(40-36)26-24-22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22H2,1-2H3/b25-23+,26-24+.
What are the key properties of 3-bromo-6-[5-bromo-6-[(E)-tridec-1-enyl]-2-pyridinyl]-2-[(E)-tridec-1-enyl]pyridine?
3-bromo-6-[5-bromo-6-[(E)-tridec-1-enyl]-2-pyridinyl]-2-[(E)-tridec-1-enyl]pyridine has a molecular weight of 674.65 g/mol, XLogP of 13.54, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[5-bromo-6-[(E)-tridec-1-enyl]-2-pyridinyl]-2-[(E)-tridec-1-enyl]pyridine is sourced from PubChem (CID 132511935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).