14,28-diphenyl-14,28-bis(trifluoromethyl)-4,9,18,23-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3(15),5(13),6,11,16,19(27),20,25-nonaene-8,10,22,24-tetrone

C38H16F6O8 — CID 54508722

IUPAC14,28-diphenyl-14,28-bis(trifluoromethyl)-4,9,18,23-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3(15),5(13),6,11,16,19(27),20,25-nonaene-8,10,22,24-tetrone
SMILESO=C1OC(=O)c2cc3c(cc21)Oc1cc2c(cc1C3(c1ccccc1)C(F)(F)F)Oc1cc3c(cc1C2(c1ccccc1)C(F)(F)F)C(=O)OC3=O
InChIInChI=1S/C38H16F6O8/c39-37(40,41)35(17-7-3-1-4-8-17)23-11-19-21(33(47)51-31(19)45)13-27(23)49-29-16-26-30(15-25(29)35)50-28-14-22-20(32(46)52-34(22)48)12-24(28)36(26,38(42,43)44)18-9-5-2-6-10-18/h1-16H
InChIKeyYHOUUAOPHJBHNL-UHFFFAOYSA-N
MW714.53 g/mol
LogP8.31
Rot. Bonds2

About 14,28-diphenyl-14,28-bis(trifluoromethyl)-4,9,18,23-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3(15),5(13),6,11,16,19(27),20,25-nonaene-8,10,22,24-tetrone

14,28-diphenyl-14,28-bis(trifluoromethyl)-4,9,18,23-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3(15),5(13),6,11,16,19(27),20,25-nonaene-8,10,22,24-tetrone (PubChem CID 54508722) has the molecular formula C38H16F6O8 and a molecular weight of 714.53 g/mol. Its IUPAC name is 14,28-diphenyl-14,28-bis(trifluoromethyl)-4,9,18,23-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3(15),5(13),6,11,16,19(27),20,25-nonaene-8,10,22,24-tetrone.

Molecular Properties

Compound Name14,28-diphenyl-14,28-bis(trifluoromethyl)-4,9,18,23-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3(15),5(13),6,11,16,19(27),20,25-nonaene-8,10,22,24-tetrone
PubChem CID54508722
Molecular FormulaC38H16F6O8
Molecular Weight714.53 g/mol
Exact Mass714.07
IUPAC Name14,28-diphenyl-14,28-bis(trifluoromethyl)-4,9,18,23-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3(15),5(13),6,11,16,19(27),20,25-nonaene-8,10,22,24-tetrone
SMILESO=C1OC(=O)c2cc3c(cc21)Oc1cc2c(cc1C3(c1ccccc1)C(F)(F)F)Oc1cc3c(cc1C2(c1ccccc1)C(F)(F)F)C(=O)OC3=O
InChIInChI=1S/C38H16F6O8/c39-37(40,41)35(17-7-3-1-4-8-17)23-11-19-21(33(47)51-31(19)45)13-27(23)49-29-16-26-30(15-25(29)35)50-28-14-22-20(32(46)52-34(22)48)12-24(28)36(26,38(42,43)44)18-9-5-2-6-10-18/h1-16H
InChIKeyYHOUUAOPHJBHNL-UHFFFAOYSA-N
XLogP8.31
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.53
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 14,28-diphenyl-14,28-bis(trifluoromethyl)-4,9,18,23-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3(15),5(13),6,11,16,19(27),20,25-nonaene-8,10,22,24-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,28-diphenyl-14,28-bis(trifluoromethyl)-4,9,18,23-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3(15),5(13),6,11,16,19(27),20,25-nonaene-8,10,22,24-tetrone?
The IUPAC name of 14,28-diphenyl-14,28-bis(trifluoromethyl)-4,9,18,23-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3(15),5(13),6,11,16,19(27),20,25-nonaene-8,10,22,24-tetrone (CID 54508722) is 14,28-diphenyl-14,28-bis(trifluoromethyl)-4,9,18,23-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3(15),5(13),6,11,16,19(27),20,25-nonaene-8,10,22,24-tetrone.
What is the SMILES notation for 14,28-diphenyl-14,28-bis(trifluoromethyl)-4,9,18,23-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3(15),5(13),6,11,16,19(27),20,25-nonaene-8,10,22,24-tetrone?
The canonical SMILES for 14,28-diphenyl-14,28-bis(trifluoromethyl)-4,9,18,23-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3(15),5(13),6,11,16,19(27),20,25-nonaene-8,10,22,24-tetrone is O=C1OC(=O)c2cc3c(cc21)Oc1cc2c(cc1C3(c1ccccc1)C(F)(F)F)Oc1cc3c(cc1C2(c1ccccc1)C(F)(F)F)C(=O)OC3=O.
What is the InChIKey of 14,28-diphenyl-14,28-bis(trifluoromethyl)-4,9,18,23-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3(15),5(13),6,11,16,19(27),20,25-nonaene-8,10,22,24-tetrone?
The InChIKey is YHOUUAOPHJBHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H16F6O8/c39-37(40,41)35(17-7-3-1-4-8-17)23-11-19-21(33(47)51-31(19)45)13-27(23)49-29-16-26-30(15-25(29)35)50-28-14-22-20(32(46)52-34(22)48)12-24(28)36(26,38(42,43)44)18-9-5-2-6-10-18/h1-16H.
What are the key properties of 14,28-diphenyl-14,28-bis(trifluoromethyl)-4,9,18,23-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3(15),5(13),6,11,16,19(27),20,25-nonaene-8,10,22,24-tetrone?
14,28-diphenyl-14,28-bis(trifluoromethyl)-4,9,18,23-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3(15),5(13),6,11,16,19(27),20,25-nonaene-8,10,22,24-tetrone has a molecular weight of 714.53 g/mol, XLogP of 8.31, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14,28-diphenyl-14,28-bis(trifluoromethyl)-4,9,18,23-tetraoxaheptacyclo[15.11.0.03,15.05,13.07,11.019,27.021,25]octacosa-1,3(15),5(13),6,11,16,19(27),20,25-nonaene-8,10,22,24-tetrone is sourced from PubChem (CID 54508722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).