11,11,12,13,14,15,15-heptafluoro-10,16-di(nonyl)-12,13,14-tris(trifluoromethyl)pentacosane

C46H78F16 — CID 58991617

IUPAC11,11,12,13,14,15,15-heptafluoro-10,16-di(nonyl)-12,13,14-tris(trifluoromethyl)pentacosane
SMILESCCCCCCCCCC(CCCCCCCCC)C(F)(F)C(F)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)C(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C46H78F16/c1-5-9-13-17-21-25-29-33-37(34-30-26-22-18-14-10-6-2)39(47,48)41(51,44(54,55)56)43(53,46(60,61)62)42(52,45(57,58)59)40(49,50)38(35-31-27-23-19-15-11-7-3)36-32-28-24-20-16-12-8-4/h37-38H,5-36H2,1-4H3
InChIKeyIFPRSXUIJUNUFP-UHFFFAOYSA-N
MW935.10 g/mol
LogP19.86
Rot. Bonds38

About 11,11,12,13,14,15,15-heptafluoro-10,16-di(nonyl)-12,13,14-tris(trifluoromethyl)pentacosane

11,11,12,13,14,15,15-heptafluoro-10,16-di(nonyl)-12,13,14-tris(trifluoromethyl)pentacosane (PubChem CID 58991617) has the molecular formula C46H78F16 and a molecular weight of 935.10 g/mol. Its IUPAC name is 11,11,12,13,14,15,15-heptafluoro-10,16-di(nonyl)-12,13,14-tris(trifluoromethyl)pentacosane.

Molecular Properties

Compound Name11,11,12,13,14,15,15-heptafluoro-10,16-di(nonyl)-12,13,14-tris(trifluoromethyl)pentacosane
PubChem CID58991617
Molecular FormulaC46H78F16
Molecular Weight935.10 g/mol
Exact Mass934.58
IUPAC Name11,11,12,13,14,15,15-heptafluoro-10,16-di(nonyl)-12,13,14-tris(trifluoromethyl)pentacosane
SMILESCCCCCCCCCC(CCCCCCCCC)C(F)(F)C(F)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)C(CCCCCCCCC)CCCCCCCCC
InChIInChI=1S/C46H78F16/c1-5-9-13-17-21-25-29-33-37(34-30-26-22-18-14-10-6-2)39(47,48)41(51,44(54,55)56)43(53,46(60,61)62)42(52,45(57,58)59)40(49,50)38(35-31-27-23-19-15-11-7-3)36-32-28-24-20-16-12-8-4/h37-38H,5-36H2,1-4H3
InChIKeyIFPRSXUIJUNUFP-UHFFFAOYSA-N
XLogP19.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds38
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.10
LogP ≤ 519.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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4-hexyl-3-(trifluoromethyl)decan-3-ol
CID 155261685
1,1,1,2,3,3,4-heptafluorodecan-2-ol
CID 139615340
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(1,1,1-trifluoro-3-octyl-2-phenyltridecan-2-yl)benzene
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7-(3,3,3-trifluoropropyl)tridecane
CID 126695367
6-(3,3,4,4,4-pentafluorobutyl)dodecane
CID 126695237
10-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)octadecanoic acid
CID 15142415
6-methoxy-11-(trifluoromethyl)octadecane
CID 152576164
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CID 89053910

Frequently Asked Questions

What is the IUPAC name of 11,11,12,13,14,15,15-heptafluoro-10,16-di(nonyl)-12,13,14-tris(trifluoromethyl)pentacosane?
The IUPAC name of 11,11,12,13,14,15,15-heptafluoro-10,16-di(nonyl)-12,13,14-tris(trifluoromethyl)pentacosane (CID 58991617) is 11,11,12,13,14,15,15-heptafluoro-10,16-di(nonyl)-12,13,14-tris(trifluoromethyl)pentacosane.
What is the SMILES notation for 11,11,12,13,14,15,15-heptafluoro-10,16-di(nonyl)-12,13,14-tris(trifluoromethyl)pentacosane?
The canonical SMILES for 11,11,12,13,14,15,15-heptafluoro-10,16-di(nonyl)-12,13,14-tris(trifluoromethyl)pentacosane is CCCCCCCCCC(CCCCCCCCC)C(F)(F)C(F)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)C(CCCCCCCCC)CCCCCCCCC.
What is the InChIKey of 11,11,12,13,14,15,15-heptafluoro-10,16-di(nonyl)-12,13,14-tris(trifluoromethyl)pentacosane?
The InChIKey is IFPRSXUIJUNUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H78F16/c1-5-9-13-17-21-25-29-33-37(34-30-26-22-18-14-10-6-2)39(47,48)41(51,44(54,55)56)43(53,46(60,61)62)42(52,45(57,58)59)40(49,50)38(35-31-27-23-19-15-11-7-3)36-32-28-24-20-16-12-8-4/h37-38H,5-36H2,1-4H3.
What are the key properties of 11,11,12,13,14,15,15-heptafluoro-10,16-di(nonyl)-12,13,14-tris(trifluoromethyl)pentacosane?
11,11,12,13,14,15,15-heptafluoro-10,16-di(nonyl)-12,13,14-tris(trifluoromethyl)pentacosane has a molecular weight of 935.10 g/mol, XLogP of 19.86, 38 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11,12,13,14,15,15-heptafluoro-10,16-di(nonyl)-12,13,14-tris(trifluoromethyl)pentacosane is sourced from PubChem (CID 58991617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).