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

C48H54F12I2N2O2 — CID 139184797

IUPAC1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;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)C(F)(F)C(F)(F)I
InChIInChI=1S/2C21H27NO.C6F12I2/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(8,3(11,12)5(15,16)19)2(9,10)4(13,14)6(17,18)20/h2*8-17H,2-7,18H2,1H3;/b2*9-8+;
InChIKeyNEUTZWUDWKDKDC-KZLSPNFISA-N
MW1172.76 g/mol
LogP17.57
Rot. Bonds25

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

1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine) (PubChem CID 139184797) has the molecular formula C48H54F12I2N2O2 and a molecular weight of 1172.76 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine).

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine)
PubChem CID139184797
Molecular FormulaC48H54F12I2N2O2
Molecular Weight1172.76 g/mol
Exact Mass1172.21
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;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)C(F)(F)C(F)(F)I
InChIInChI=1S/2C21H27NO.C6F12I2/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(8,3(11,12)5(15,16)19)2(9,10)4(13,14)6(17,18)20/h2*8-17H,2-7,18H2,1H3;/b2*9-8+;
InChIKeyNEUTZWUDWKDKDC-KZLSPNFISA-N
XLogP17.57
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001172.76
LogP ≤ 517.57
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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Related Compounds

1-[3-[4-(4-Fluorophenyl)phenoxy]propyl]-4-pyridin-4-ylpiperazine
CID 162662563
1-[3-(4-Benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine
CID 162666847
4-(4-Butoxy-phenyl)-pyridine
CID 11322127
1,1'-(((Ethane-1,2-diylbis(oxy))bis(4,1-phenylene))bis(methylene))bis(4-(dimethylamino)pyridin-1-ium) bromide
CID 90467110
4-[2-(4-Benzylphenoxy)ethyl]pyridine
CID 44818625
4-((2-(3-Methoxyphenethyl)phenoxy)methyl)pyridine
CID 24805442
2-[2-[2-[2-[4-[6-[4-[2-[2-(2-Pyridin-2-ylethynyl)phenyl]ethynyl]phenoxy]hexoxy]phenyl]ethynyl]phenyl]ethynyl]pyridine
CID 25198629
1'-[[4-(3,4-difluorophenoxy)phenyl]methyl]-6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]
CID 45487652
3-(4-Difluoromethoxybenzylidene)anabaseine
CID 46702686
3-(4-n-Butoxybenzylidene)anabaseine
CID 46702868
3-[4-Fluoro-2-(2-phenylethoxy)phenyl]pyridine
CID 118735174
4-[4-Fluoro-2-(2-phenylethoxy)phenyl]pyridine
CID 118735175

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine)?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine) (CID 139184797) is 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine).
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine)?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;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)C(F)(F)C(F)(F)I.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine)?
The InChIKey is NEUTZWUDWKDKDC-KZLSPNFISA-N. The full InChI is InChI=1S/2C21H27NO.C6F12I2/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(8,3(11,12)5(15,16)19)2(9,10)4(13,14)6(17,18)20/h2*8-17H,2-7,18H2,1H3;/b2*9-8+;.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine)?
1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine) has a molecular weight of 1172.76 g/mol, XLogP of 17.57, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1,6-diiodohexane;bis(4-[(E)-2-(4-octoxyphenyl)ethenyl]pyridine) is sourced from PubChem (CID 139184797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).