1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine)

C46H54F8I2N2O2 — CID 139179756

IUPAC1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine)
SMILESCCCCCCCCOc1ccc(/C=C/c2ccncc2)cc1.CCCCCCCCOc1ccc(/C=C/c2ccncc2)cc1.FC(F)(I)C(F)(F)C(F)(F)C(F)(F)I
InChIInChI=1S/2C21H27NO.C4F8I2/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;5-1(6,3(9,10)13)2(7,8)4(11,12)14/h2*8-17H,2-7,18H2,1H3;/b2*9-8+;
InChIKeyZXNGXWSDRATVNQ-KZLSPNFISA-N
MW1072.74 g/mol
LogP16.30
Rot. Bonds23

About 1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine)

1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine) (PubChem CID 139179756) has the molecular formula C46H54F8I2N2O2 and a molecular weight of 1072.74 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine).

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine)
PubChem CID139179756
Molecular FormulaC46H54F8I2N2O2
Molecular Weight1072.74 g/mol
Exact Mass1072.21
IUPAC Name1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine)
SMILESCCCCCCCCOc1ccc(/C=C/c2ccncc2)cc1.CCCCCCCCOc1ccc(/C=C/c2ccncc2)cc1.FC(F)(I)C(F)(F)C(F)(F)C(F)(F)I
InChIInChI=1S/2C21H27NO.C4F8I2/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;5-1(6,3(9,10)13)2(7,8)4(11,12)14/h2*8-17H,2-7,18H2,1H3;/b2*9-8+;
InChIKeyZXNGXWSDRATVNQ-KZLSPNFISA-N
XLogP16.30
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.74
LogP ≤ 516.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine)?
The IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine) (CID 139179756) is 1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine).
What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine)?
The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine) is CCCCCCCCOc1ccc(/C=C/c2ccncc2)cc1.CCCCCCCCOc1ccc(/C=C/c2ccncc2)cc1.FC(F)(I)C(F)(F)C(F)(F)C(F)(F)I.
What is the InChIKey of 1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine)?
The InChIKey is ZXNGXWSDRATVNQ-KZLSPNFISA-N. The full InChI is InChI=1S/2C21H27NO.C4F8I2/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;5-1(6,3(9,10)13)2(7,8)4(11,12)14/h2*8-17H,2-7,18H2,1H3;/b2*9-8+;.
What are the key properties of 1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine)?
1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine) has a molecular weight of 1072.74 g/mol, XLogP of 16.30, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4-octafluoro-1,4-diiodobutane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine) is sourced from PubChem (CID 139179756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).