1,4-dibromo-2,3,5,6-tetrafluorobenzene;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine)

C48H54Br2F4N2O2 — CID 139175623

IUPAC1,4-dibromo-2,3,5,6-tetrafluorobenzene;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine)
SMILESCCCCCCCCOc1ccc(/C=C/c2ccncc2)cc1.CCCCCCCCOc1ccc(/C=C/c2ccncc2)cc1.Fc1c(F)c(Br)c(F)c(F)c1Br
InChIInChI=1S/2C21H27NO.C6Br2F4/c2*1-2-3-4-5-6-7-18-23-21-12-10-19(11-13-21)8-9-20-14-16-22-17-15-20;7-1-3(9)5(11)2(8)6(12)4(1)10/h2*8-17H,2-7,18H2,1H3;/b2*9-8+;
InChIKeyDZSAABGQYAPAMA-KZLSPNFISA-N
MW926.77 g/mol
LogP15.75
Rot. Bonds20

About 1,4-dibromo-2,3,5,6-tetrafluorobenzene;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine)

1,4-dibromo-2,3,5,6-tetrafluorobenzene;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine) (PubChem CID 139175623) has the molecular formula C48H54Br2F4N2O2 and a molecular weight of 926.77 g/mol. Its IUPAC name is 1,4-dibromo-2,3,5,6-tetrafluorobenzene;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine).

Molecular Properties

Compound Name1,4-dibromo-2,3,5,6-tetrafluorobenzene;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine)
PubChem CID139175623
Molecular FormulaC48H54Br2F4N2O2
Molecular Weight926.77 g/mol
Exact Mass924.25
IUPAC Name1,4-dibromo-2,3,5,6-tetrafluorobenzene;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine)
SMILESCCCCCCCCOc1ccc(/C=C/c2ccncc2)cc1.CCCCCCCCOc1ccc(/C=C/c2ccncc2)cc1.Fc1c(F)c(Br)c(F)c(F)c1Br
InChIInChI=1S/2C21H27NO.C6Br2F4/c2*1-2-3-4-5-6-7-18-23-21-12-10-19(11-13-21)8-9-20-14-16-22-17-15-20;7-1-3(9)5(11)2(8)6(12)4(1)10/h2*8-17H,2-7,18H2,1H3;/b2*9-8+;
InChIKeyDZSAABGQYAPAMA-KZLSPNFISA-N
XLogP15.75
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.77
LogP ≤ 515.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2,3,5,6-tetrafluorobenzene;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine)?
The IUPAC name of 1,4-dibromo-2,3,5,6-tetrafluorobenzene;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine) (CID 139175623) is 1,4-dibromo-2,3,5,6-tetrafluorobenzene;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine).
What is the SMILES notation for 1,4-dibromo-2,3,5,6-tetrafluorobenzene;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine)?
The canonical SMILES for 1,4-dibromo-2,3,5,6-tetrafluorobenzene;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine) is CCCCCCCCOc1ccc(/C=C/c2ccncc2)cc1.CCCCCCCCOc1ccc(/C=C/c2ccncc2)cc1.Fc1c(F)c(Br)c(F)c(F)c1Br.
What is the InChIKey of 1,4-dibromo-2,3,5,6-tetrafluorobenzene;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine)?
The InChIKey is DZSAABGQYAPAMA-KZLSPNFISA-N. The full InChI is InChI=1S/2C21H27NO.C6Br2F4/c2*1-2-3-4-5-6-7-18-23-21-12-10-19(11-13-21)8-9-20-14-16-22-17-15-20;7-1-3(9)5(11)2(8)6(12)4(1)10/h2*8-17H,2-7,18H2,1H3;/b2*9-8+;.
What are the key properties of 1,4-dibromo-2,3,5,6-tetrafluorobenzene;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine)?
1,4-dibromo-2,3,5,6-tetrafluorobenzene;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine) has a molecular weight of 926.77 g/mol, XLogP of 15.75, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2,3,5,6-tetrafluorobenzene;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine) is sourced from PubChem (CID 139175623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).