14,18-diphenyl-14,18-bis(trifluoromethyl)-4,9,28-trioxaheptacyclo[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

C39H18F6O7 — CID 90222632

IUPAC14,18-diphenyl-14,18-bis(trifluoromethyl)-4,9,28-trioxaheptacyclo[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=C1CC(=O)c2cc3c(cc21)Oc1cc2c(cc1C3(c1ccccc1)C(F)(F)F)C(c1ccccc1)(C(F)(F)F)c1cc3c(cc1O2)C(=O)OC3=O
InChIInChI=1S/C39H18F6O7/c40-38(41,42)36(18-7-3-1-4-8-18)24-11-20-21(29(47)16-28(20)46)13-30(24)50-32-17-33-27(15-26(32)36)37(39(43,44)45,19-9-5-2-6-10-19)25-12-22-23(14-31(25)51-33)35(49)52-34(22)48/h1-15,17H,16H2
InChIKeyIFCUHGBJGOKNLL-UHFFFAOYSA-N
MW712.55 g/mol
LogP8.77
Rot. Bonds2

About 14,18-diphenyl-14,18-bis(trifluoromethyl)-4,9,28-trioxaheptacyclo[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

14,18-diphenyl-14,18-bis(trifluoromethyl)-4,9,28-trioxaheptacyclo[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 90222632) has the molecular formula C39H18F6O7 and a molecular weight of 712.55 g/mol. Its IUPAC name is 14,18-diphenyl-14,18-bis(trifluoromethyl)-4,9,28-trioxaheptacyclo[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 Name14,18-diphenyl-14,18-bis(trifluoromethyl)-4,9,28-trioxaheptacyclo[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 CID90222632
Molecular FormulaC39H18F6O7
Molecular Weight712.55 g/mol
Exact Mass712.10
IUPAC Name14,18-diphenyl-14,18-bis(trifluoromethyl)-4,9,28-trioxaheptacyclo[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=C1CC(=O)c2cc3c(cc21)Oc1cc2c(cc1C3(c1ccccc1)C(F)(F)F)C(c1ccccc1)(C(F)(F)F)c1cc3c(cc1O2)C(=O)OC3=O
InChIInChI=1S/C39H18F6O7/c40-38(41,42)36(18-7-3-1-4-8-18)24-11-20-21(29(47)16-28(20)46)13-30(24)50-32-17-33-27(15-26(32)36)37(39(43,44)45,19-9-5-2-6-10-19)25-12-22-23(14-31(25)51-33)35(49)52-34(22)48/h1-15,17H,16H2
InChIKeyIFCUHGBJGOKNLL-UHFFFAOYSA-N
XLogP8.77
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.55
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 14,18-diphenyl-14,18-bis(trifluoromethyl)-4,9,28-trioxaheptacyclo[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 14,18-diphenyl-14,18-bis(trifluoromethyl)-4,9,28-trioxaheptacyclo[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 14,18-diphenyl-14,18-bis(trifluoromethyl)-4,9,28-trioxaheptacyclo[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 90222632) is 14,18-diphenyl-14,18-bis(trifluoromethyl)-4,9,28-trioxaheptacyclo[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 14,18-diphenyl-14,18-bis(trifluoromethyl)-4,9,28-trioxaheptacyclo[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 14,18-diphenyl-14,18-bis(trifluoromethyl)-4,9,28-trioxaheptacyclo[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=C1CC(=O)c2cc3c(cc21)Oc1cc2c(cc1C3(c1ccccc1)C(F)(F)F)C(c1ccccc1)(C(F)(F)F)c1cc3c(cc1O2)C(=O)OC3=O.
What is the InChIKey of 14,18-diphenyl-14,18-bis(trifluoromethyl)-4,9,28-trioxaheptacyclo[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 IFCUHGBJGOKNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H18F6O7/c40-38(41,42)36(18-7-3-1-4-8-18)24-11-20-21(29(47)16-28(20)46)13-30(24)50-32-17-33-27(15-26(32)36)37(39(43,44)45,19-9-5-2-6-10-19)25-12-22-23(14-31(25)51-33)35(49)52-34(22)48/h1-15,17H,16H2.
What are the key properties of 14,18-diphenyl-14,18-bis(trifluoromethyl)-4,9,28-trioxaheptacyclo[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?
14,18-diphenyl-14,18-bis(trifluoromethyl)-4,9,28-trioxaheptacyclo[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 712.55 g/mol, XLogP of 8.77, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14,18-diphenyl-14,18-bis(trifluoromethyl)-4,9,28-trioxaheptacyclo[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 90222632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).