1,2-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-iododecyl)benzene

C26H18F26I2 — CID 162538617

IUPAC1,2-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-iododecyl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCc1ccccc1CCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H18F26I2/c27-15(28,17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49)9-13(53)7-5-11-3-1-2-4-12(11)6-8-14(54)10-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52/h1-4,13-14H,5-10H2
InChIKeyLHNRMQZEQWPWNQ-UHFFFAOYSA-N
MW1078.19 g/mol
LogP13.42
Rot. Bonds18

About 1,2-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-iododecyl)benzene

1,2-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-iododecyl)benzene (PubChem CID 162538617) has the molecular formula C26H18F26I2 and a molecular weight of 1078.19 g/mol. Its IUPAC name is 1,2-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-iododecyl)benzene.

Molecular Properties

Compound Name1,2-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-iododecyl)benzene
PubChem CID162538617
Molecular FormulaC26H18F26I2
Molecular Weight1078.19 g/mol
Exact Mass1077.91
IUPAC Name1,2-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-iododecyl)benzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCc1ccccc1CCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H18F26I2/c27-15(28,17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49)9-13(53)7-5-11-3-1-2-4-12(11)6-8-14(54)10-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52/h1-4,13-14H,5-10H2
InChIKeyLHNRMQZEQWPWNQ-UHFFFAOYSA-N
XLogP13.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001078.19
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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

1,1,1,2,2,3,3,4,4,5,5,6,6,13,13,14,14,15,15,16,16,17,17,18,18,18-hexacosafluoro-8,11-diiodooctadecane
CID 138396324
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tetratriacontafluoro-10,15-diiodotetracosane
CID 138396333
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,33,33,34,34,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,42-dotetracontafluoro-12,31-diiododotetracontane
CID 165366348
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-iodohexadecane
CID 138396291
1,1,1,2,2,3,3,4,4,10,10,11,11,12,12,13,13,13-octadecafluoro-6,8-diiodotridecane
CID 138396289
(2S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecan-1-ol
CID 97290955
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodooctacosane
CID 138396315
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-9-iodopentadecane
CID 13299952
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-iodotriacontane
CID 138396319
3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(2-propylphenyl)heptan-1-ol
CID 156764712
1-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecoxy)-4-iodobenzene
CID 162537306
6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentadecafluoro-1-phenyldodecan-4-ol
CID 162347931

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-iododecyl)benzene?
The IUPAC name of 1,2-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-iododecyl)benzene (CID 162538617) is 1,2-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-iododecyl)benzene.
What is the SMILES notation for 1,2-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-iododecyl)benzene?
The canonical SMILES for 1,2-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-iododecyl)benzene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(I)CCc1ccccc1CCC(I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,2-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-iododecyl)benzene?
The InChIKey is LHNRMQZEQWPWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F26I2/c27-15(28,17(31,32)19(35,36)21(39,40)23(43,44)25(47,48)49)9-13(53)7-5-11-3-1-2-4-12(11)6-8-14(54)10-16(29,30)18(33,34)20(37,38)22(41,42)24(45,46)26(50,51)52/h1-4,13-14H,5-10H2.
What are the key properties of 1,2-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-iododecyl)benzene?
1,2-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-iododecyl)benzene has a molecular weight of 1078.19 g/mol, XLogP of 13.42, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-3-iododecyl)benzene is sourced from PubChem (CID 162538617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).