14,14,18,18-tetrakis(trifluoromethyl)-4,9,23,28-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1(17),2,5(13),6,11,15,19(27),20,25-nonaene-8,10,22,24-tetrone

C28H6F12O8 — CID 54033498

IUPAC14,14,18,18-tetrakis(trifluoromethyl)-4,9,23,28-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1(17),2,5(13),6,11,15,19(27),20,25-nonaene-8,10,22,24-tetrone
SMILESO=C1OC(=O)c2cc3c(cc21)Oc1cc2c(cc1C3(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)c1cc3c(cc1O2)C(=O)OC3=O
InChIInChI=1S/C28H6F12O8/c29-25(30,31)23(26(32,33)34)11-1-7-9(21(43)47-19(7)41)3-15(11)45-17-6-18-14(5-13(17)23)24(27(35,36)37,28(38,39)40)12-2-8-10(4-16(12)46-18)22(44)48-20(8)42/h1-6H
InChIKeyLHGXLJNHHUUBML-UHFFFAOYSA-N
MW698.32 g/mol
LogP7.34
Rot. Bonds

About 14,14,18,18-tetrakis(trifluoromethyl)-4,9,23,28-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1(17),2,5(13),6,11,15,19(27),20,25-nonaene-8,10,22,24-tetrone

14,14,18,18-tetrakis(trifluoromethyl)-4,9,23,28-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1(17),2,5(13),6,11,15,19(27),20,25-nonaene-8,10,22,24-tetrone (PubChem CID 54033498) has the molecular formula C28H6F12O8 and a molecular weight of 698.32 g/mol. Its IUPAC name is 14,14,18,18-tetrakis(trifluoromethyl)-4,9,23,28-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1(17),2,5(13),6,11,15,19(27),20,25-nonaene-8,10,22,24-tetrone.

Molecular Properties

Compound Name14,14,18,18-tetrakis(trifluoromethyl)-4,9,23,28-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1(17),2,5(13),6,11,15,19(27),20,25-nonaene-8,10,22,24-tetrone
PubChem CID54033498
Molecular FormulaC28H6F12O8
Molecular Weight698.32 g/mol
Exact Mass697.99
IUPAC Name14,14,18,18-tetrakis(trifluoromethyl)-4,9,23,28-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1(17),2,5(13),6,11,15,19(27),20,25-nonaene-8,10,22,24-tetrone
SMILESO=C1OC(=O)c2cc3c(cc21)Oc1cc2c(cc1C3(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)c1cc3c(cc1O2)C(=O)OC3=O
InChIInChI=1S/C28H6F12O8/c29-25(30,31)23(26(32,33)34)11-1-7-9(21(43)47-19(7)41)3-15(11)45-17-6-18-14(5-13(17)23)24(27(35,36)37,28(38,39)40)12-2-8-10(4-16(12)46-18)22(44)48-20(8)42/h1-6H
InChIKeyLHGXLJNHHUUBML-UHFFFAOYSA-N
XLogP7.34
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.32
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 14,14,18,18-tetrakis(trifluoromethyl)-4,9,23,28-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1(17),2,5(13),6,11,15,19(27),20,25-nonaene-8,10,22,24-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 14,14,18,18-tetrakis(trifluoromethyl)-4,9,23,28-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1(17),2,5(13),6,11,15,19(27),20,25-nonaene-8,10,22,24-tetrone?
The IUPAC name of 14,14,18,18-tetrakis(trifluoromethyl)-4,9,23,28-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1(17),2,5(13),6,11,15,19(27),20,25-nonaene-8,10,22,24-tetrone (CID 54033498) is 14,14,18,18-tetrakis(trifluoromethyl)-4,9,23,28-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1(17),2,5(13),6,11,15,19(27),20,25-nonaene-8,10,22,24-tetrone.
What is the SMILES notation for 14,14,18,18-tetrakis(trifluoromethyl)-4,9,23,28-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1(17),2,5(13),6,11,15,19(27),20,25-nonaene-8,10,22,24-tetrone?
The canonical SMILES for 14,14,18,18-tetrakis(trifluoromethyl)-4,9,23,28-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1(17),2,5(13),6,11,15,19(27),20,25-nonaene-8,10,22,24-tetrone is O=C1OC(=O)c2cc3c(cc21)Oc1cc2c(cc1C3(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)(C(F)(F)F)c1cc3c(cc1O2)C(=O)OC3=O.
What is the InChIKey of 14,14,18,18-tetrakis(trifluoromethyl)-4,9,23,28-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1(17),2,5(13),6,11,15,19(27),20,25-nonaene-8,10,22,24-tetrone?
The InChIKey is LHGXLJNHHUUBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H6F12O8/c29-25(30,31)23(26(32,33)34)11-1-7-9(21(43)47-19(7)41)3-15(11)45-17-6-18-14(5-13(17)23)24(27(35,36)37,28(38,39)40)12-2-8-10(4-16(12)46-18)22(44)48-20(8)42/h1-6H.
What are the key properties of 14,14,18,18-tetrakis(trifluoromethyl)-4,9,23,28-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1(17),2,5(13),6,11,15,19(27),20,25-nonaene-8,10,22,24-tetrone?
14,14,18,18-tetrakis(trifluoromethyl)-4,9,23,28-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1(17),2,5(13),6,11,15,19(27),20,25-nonaene-8,10,22,24-tetrone has a molecular weight of 698.32 g/mol, XLogP of 7.34, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14,18,18-tetrakis(trifluoromethyl)-4,9,23,28-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1(17),2,5(13),6,11,15,19(27),20,25-nonaene-8,10,22,24-tetrone is sourced from PubChem (CID 54033498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).