3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-7-methyl-3,5-diphenylnonan-1-ol

C39H39F17O2 — CID 122498783

IUPAC3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-7-methyl-3,5-diphenylnonan-1-ol
SMILESCCC(C)CC(CC(CCO)(c1ccccc1)c1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C39H39F17O2/c1-3-25(2)23-27(26-11-6-4-7-12-26)24-31(20-21-57,28-13-8-5-9-14-28)29-15-17-30(18-16-29)58-22-10-19-32(40,41)33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)38(52,53)39(54,55)56/h4-9,11-18,25,27,57H,3,10,19-24H2,1-2H3
InChIKeyQLBSKZKJBRAVCU-UHFFFAOYSA-N
MW862.70 g/mol
LogP13.13
Rot. Bonds21

About 3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-7-methyl-3,5-diphenylnonan-1-ol

3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-7-methyl-3,5-diphenylnonan-1-ol (PubChem CID 122498783) has the molecular formula C39H39F17O2 and a molecular weight of 862.70 g/mol. Its IUPAC name is 3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-7-methyl-3,5-diphenylnonan-1-ol.

Molecular Properties

Compound Name3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-7-methyl-3,5-diphenylnonan-1-ol
PubChem CID122498783
Molecular FormulaC39H39F17O2
Molecular Weight862.70 g/mol
Exact Mass862.27
IUPAC Name3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-7-methyl-3,5-diphenylnonan-1-ol
SMILESCCC(C)CC(CC(CCO)(c1ccccc1)c1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C39H39F17O2/c1-3-25(2)23-27(26-11-6-4-7-12-26)24-31(20-21-57,28-13-8-5-9-14-28)29-15-17-30(18-16-29)58-22-10-19-32(40,41)33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)38(52,53)39(54,55)56/h4-9,11-18,25,27,57H,3,10,19-24H2,1-2H3
InChIKeyQLBSKZKJBRAVCU-UHFFFAOYSA-N
XLogP13.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.70
LogP ≤ 513.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-7-methyl-3,5-diphenylnonan-1-ol with MolForge

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Related Compounds

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CID 158429198
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methyl 4-[4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]phenyl]-2,8-dimethyl-4,6-diphenyldecanoate
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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-7-methyl-3,5-diphenylnonan-1-ol?
The IUPAC name of 3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-7-methyl-3,5-diphenylnonan-1-ol (CID 122498783) is 3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-7-methyl-3,5-diphenylnonan-1-ol.
What is the SMILES notation for 3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-7-methyl-3,5-diphenylnonan-1-ol?
The canonical SMILES for 3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-7-methyl-3,5-diphenylnonan-1-ol is CCC(C)CC(CC(CCO)(c1ccccc1)c1ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of 3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-7-methyl-3,5-diphenylnonan-1-ol?
The InChIKey is QLBSKZKJBRAVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F17O2/c1-3-25(2)23-27(26-11-6-4-7-12-26)24-31(20-21-57,28-13-8-5-9-14-28)29-15-17-30(18-16-29)58-22-10-19-32(40,41)33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)38(52,53)39(54,55)56/h4-9,11-18,25,27,57H,3,10,19-24H2,1-2H3.
What are the key properties of 3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-7-methyl-3,5-diphenylnonan-1-ol?
3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-7-methyl-3,5-diphenylnonan-1-ol has a molecular weight of 862.70 g/mol, XLogP of 13.13, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)phenyl]-7-methyl-3,5-diphenylnonan-1-ol is sourced from PubChem (CID 122498783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).