9-methyltetradecan-2-yl-[5-[6-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-3-pyridinyl]-1,3-benzodioxol-2-yl]silane

C34H42F13NO3Si — CID 137327379

IUPAC9-methyltetradecan-2-yl-[5-[6-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-3-pyridinyl]-1,3-benzodioxol-2-yl]silane
SMILESCCCCCC(C)CCCCCCC(C)[SiH2]C1Oc2ccc(-c3ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc3)cc2O1
InChIInChI=1S/C34H42F13NO3Si/c1-4-5-8-11-21(2)12-9-6-7-10-13-22(3)52-28-50-25-16-14-23(18-26(25)51-28)24-15-17-27(48-19-24)49-20-29(35,36)30(37,38)31(39,40)32(41,42)33(43,44)34(45,46)47/h14-19,21-22,28H,4-13,20,52H2,1-3H3
InChIKeyMNUZUEHSKJDJMQ-UHFFFAOYSA-N
MW787.77 g/mol
LogP11.46
Rot. Bonds21

About 9-methyltetradecan-2-yl-[5-[6-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-3-pyridinyl]-1,3-benzodioxol-2-yl]silane

9-methyltetradecan-2-yl-[5-[6-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-3-pyridinyl]-1,3-benzodioxol-2-yl]silane (PubChem CID 137327379) has the molecular formula C34H42F13NO3Si and a molecular weight of 787.77 g/mol. Its IUPAC name is 9-methyltetradecan-2-yl-[5-[6-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-3-pyridinyl]-1,3-benzodioxol-2-yl]silane.

Molecular Properties

Compound Name9-methyltetradecan-2-yl-[5-[6-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-3-pyridinyl]-1,3-benzodioxol-2-yl]silane
PubChem CID137327379
Molecular FormulaC34H42F13NO3Si
Molecular Weight787.77 g/mol
Exact Mass787.27
IUPAC Name9-methyltetradecan-2-yl-[5-[6-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-3-pyridinyl]-1,3-benzodioxol-2-yl]silane
SMILESCCCCCC(C)CCCCCCC(C)[SiH2]C1Oc2ccc(-c3ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc3)cc2O1
InChIInChI=1S/C34H42F13NO3Si/c1-4-5-8-11-21(2)12-9-6-7-10-13-22(3)52-28-50-25-16-14-23(18-26(25)51-28)24-15-17-27(48-19-24)49-20-29(35,36)30(37,38)31(39,40)32(41,42)33(43,44)34(45,46)47/h14-19,21-22,28H,4-13,20,52H2,1-3H3
InChIKeyMNUZUEHSKJDJMQ-UHFFFAOYSA-N
XLogP11.46
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.77
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-methyltetradecan-2-yl-[5-[6-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-3-pyridinyl]-1,3-benzodioxol-2-yl]silane with MolForge

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Related Compounds

5-[2-(9-cyclopropylnonyl)-1,3-benzodioxol-5-yl]-2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)pyridine
CID 19050274
CID 19050471
CID 19050471
CID 19050469
CID 19050469
2-(6-cyclopropylhexoxy)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine
CID 19050316
5-nonyl-2-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]pyrimidine
CID 15869790
CID 19050334
CID 19050334
2-(9-cyclopropylnonyl)-5-(2-heptyl-1,3-benzodioxol-5-yl)pyridine
CID 19050328
[4-[(2S)-nonan-2-yl]oxycarbonylphenyl] 4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenyl]benzoate
CID 101363344
[(2S)-1,1,1-trifluorodecan-2-yl] 6-[4-(4-octoxyphenyl)benzoyl]oxypyridine-3-carboxylate
CID 139754455
CID 22412629
CID 22412629
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate
CID 88619842
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-4-pentoxybenzene
CID 101359818

Frequently Asked Questions

What is the IUPAC name of 9-methyltetradecan-2-yl-[5-[6-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-3-pyridinyl]-1,3-benzodioxol-2-yl]silane?
The IUPAC name of 9-methyltetradecan-2-yl-[5-[6-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-3-pyridinyl]-1,3-benzodioxol-2-yl]silane (CID 137327379) is 9-methyltetradecan-2-yl-[5-[6-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-3-pyridinyl]-1,3-benzodioxol-2-yl]silane.
What is the SMILES notation for 9-methyltetradecan-2-yl-[5-[6-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-3-pyridinyl]-1,3-benzodioxol-2-yl]silane?
The canonical SMILES for 9-methyltetradecan-2-yl-[5-[6-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-3-pyridinyl]-1,3-benzodioxol-2-yl]silane is CCCCCC(C)CCCCCCC(C)[SiH2]C1Oc2ccc(-c3ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc3)cc2O1.
What is the InChIKey of 9-methyltetradecan-2-yl-[5-[6-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-3-pyridinyl]-1,3-benzodioxol-2-yl]silane?
The InChIKey is MNUZUEHSKJDJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F13NO3Si/c1-4-5-8-11-21(2)12-9-6-7-10-13-22(3)52-28-50-25-16-14-23(18-26(25)51-28)24-15-17-27(48-19-24)49-20-29(35,36)30(37,38)31(39,40)32(41,42)33(43,44)34(45,46)47/h14-19,21-22,28H,4-13,20,52H2,1-3H3.
What are the key properties of 9-methyltetradecan-2-yl-[5-[6-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-3-pyridinyl]-1,3-benzodioxol-2-yl]silane?
9-methyltetradecan-2-yl-[5-[6-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-3-pyridinyl]-1,3-benzodioxol-2-yl]silane has a molecular weight of 787.77 g/mol, XLogP of 11.46, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyltetradecan-2-yl-[5-[6-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)-3-pyridinyl]-1,3-benzodioxol-2-yl]silane is sourced from PubChem (CID 137327379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).