1-O-anthracen-2-yl 3-O-(3-hexacyclo[6.6.2.11,4.18,11.05,15.012,16]octadecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate

C49H56F6O6 — CID 134461971

IUPAC1-O-anthracen-2-yl 3-O-(3-hexacyclo[6.6.2.11,4.18,11.05,15.012,16]octadecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
SMILESCC(C)(CC(C)(CC(C)(C)C(=O)Oc1ccc2cc3ccccc3cc2c1)C(=O)OC1CC23CCC4C5CCC6(CCC(C1C2)C3C46)C5)C(=O)OCC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C49H56F6O6/c1-43(2,40(56)59-24-37(48(50,51)52)49(53,54)55)25-45(5,26-44(3,4)41(57)60-32-11-10-29-18-27-8-6-7-9-28(27)19-31(29)20-32)42(58)61-36-23-47-17-13-33-30-12-15-46(21-30)16-14-34(35(36)22-47)39(47)38(33)46/h6-11,18-20,30,33-39H,12-17,21-26H2,1-5H3
InChIKeyLEZIYTYNOJBEFH-UHFFFAOYSA-N
MW854.97 g/mol
LogP12.20
Rot. Bonds11

About 1-O-anthracen-2-yl 3-O-(3-hexacyclo[6.6.2.11,4.18,11.05,15.012,16]octadecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate

1-O-anthracen-2-yl 3-O-(3-hexacyclo[6.6.2.11,4.18,11.05,15.012,16]octadecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate (PubChem CID 134461971) has the molecular formula C49H56F6O6 and a molecular weight of 854.97 g/mol. Its IUPAC name is 1-O-anthracen-2-yl 3-O-(3-hexacyclo[6.6.2.11,4.18,11.05,15.012,16]octadecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O-anthracen-2-yl 3-O-(3-hexacyclo[6.6.2.11,4.18,11.05,15.012,16]octadecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
PubChem CID134461971
Molecular FormulaC49H56F6O6
Molecular Weight854.97 g/mol
Exact Mass854.40
IUPAC Name1-O-anthracen-2-yl 3-O-(3-hexacyclo[6.6.2.11,4.18,11.05,15.012,16]octadecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
SMILESCC(C)(CC(C)(CC(C)(C)C(=O)Oc1ccc2cc3ccccc3cc2c1)C(=O)OC1CC23CCC4C5CCC6(CCC(C1C2)C3C46)C5)C(=O)OCC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C49H56F6O6/c1-43(2,40(56)59-24-37(48(50,51)52)49(53,54)55)25-45(5,26-44(3,4)41(57)60-32-11-10-29-18-27-8-6-7-9-28(27)19-31(29)20-32)42(58)61-36-23-47-17-13-33-30-12-15-46(21-30)16-14-34(35(36)22-47)39(47)38(33)46/h6-11,18-20,30,33-39H,12-17,21-26H2,1-5H3
InChIKeyLEZIYTYNOJBEFH-UHFFFAOYSA-N
XLogP12.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.97
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 1-O-anthracen-2-yl 3-O-(3-hexacyclo[6.6.2.11,4.18,11.05,15.012,16]octadecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate with MolForge

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Related Compounds

1-O-anthracen-2-yl 5-O-(2-methylpropyl) 3-O-(3-tetracyclo[7.3.1.11,4.05,13]tetradecanyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
CID 159487445
1-O-anthracen-2-yl 3-O-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
CID 134461978
3-O-(2-bicyclo[2.2.1]heptanyl) 1-O-[7-(naphthalene-2-carbonyl)naphthalen-2-yl] 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
CID 134461962
1-O-anthracen-2-yl 3-O-(2-bicyclo[2.2.1]heptanyl) 5-O-(trifluoromethyl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
CID 134460769
3-O-(2-bicyclo[2.2.1]heptanyl) 1-O-phenyl 5-O-(1,1,1-trifluoropropan-2-yl) 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate
CID 134460793
1-O-anthracen-9-yl 5-O-(oxan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 54232964
3-(2,2-dimethyl-3-naphthalen-2-yloxy-3-oxopropyl)sulfanyl-4-hydroperoxybutanoic acid
CID 168836459
1-O-methyl 5-O-[4-[3-(4-phenylphenyl)prop-2-enoyloxy]phenyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 76628888
1-O-ethyl 3-O-naphthalen-2-yl 2,2-diethylpropanedioate
CID 91708061
[3-[[2-(2-ethylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] 2-methylpropanoate
CID 155265545
[2-hydroxy-3-(2-naphthalen-2-yloxyethoxy)propyl] 2,2-dimethylbutanoate
CID 155607334
anthracen-2-yl carbonochloridate
CID 88694381

Frequently Asked Questions

What is the IUPAC name of 1-O-anthracen-2-yl 3-O-(3-hexacyclo[6.6.2.11,4.18,11.05,15.012,16]octadecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate?
The IUPAC name of 1-O-anthracen-2-yl 3-O-(3-hexacyclo[6.6.2.11,4.18,11.05,15.012,16]octadecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate (CID 134461971) is 1-O-anthracen-2-yl 3-O-(3-hexacyclo[6.6.2.11,4.18,11.05,15.012,16]octadecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O-anthracen-2-yl 3-O-(3-hexacyclo[6.6.2.11,4.18,11.05,15.012,16]octadecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O-anthracen-2-yl 3-O-(3-hexacyclo[6.6.2.11,4.18,11.05,15.012,16]octadecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate is CC(C)(CC(C)(CC(C)(C)C(=O)Oc1ccc2cc3ccccc3cc2c1)C(=O)OC1CC23CCC4C5CCC6(CCC(C1C2)C3C46)C5)C(=O)OCC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-O-anthracen-2-yl 3-O-(3-hexacyclo[6.6.2.11,4.18,11.05,15.012,16]octadecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate?
The InChIKey is LEZIYTYNOJBEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56F6O6/c1-43(2,40(56)59-24-37(48(50,51)52)49(53,54)55)25-45(5,26-44(3,4)41(57)60-32-11-10-29-18-27-8-6-7-9-28(27)19-31(29)20-32)42(58)61-36-23-47-17-13-33-30-12-15-46(21-30)16-14-34(35(36)22-47)39(47)38(33)46/h6-11,18-20,30,33-39H,12-17,21-26H2,1-5H3.
What are the key properties of 1-O-anthracen-2-yl 3-O-(3-hexacyclo[6.6.2.11,4.18,11.05,15.012,16]octadecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate?
1-O-anthracen-2-yl 3-O-(3-hexacyclo[6.6.2.11,4.18,11.05,15.012,16]octadecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate has a molecular weight of 854.97 g/mol, XLogP of 12.20, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-anthracen-2-yl 3-O-(3-hexacyclo[6.6.2.11,4.18,11.05,15.012,16]octadecanyl) 5-O-[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 1,1,3,5-tetramethylhexane-1,3,5-tricarboxylate is sourced from PubChem (CID 134461971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).