4,10,18-tris[3-(trifluoromethyl)phenyl]-14-[2,4,6-tri(propan-2-yl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9,11,16,19-octaene-13,15-dione

C54H40F9NO3 — CID 178035189

IUPAC4,10,18-tris[3-(trifluoromethyl)phenyl]-14-[2,4,6-tri(propan-2-yl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9,11,16,19-octaene-13,15-dione
SMILESCC(C)c1cc(C(C)C)c(-n2c(=O)c3cc(-c4cccc(C(F)(F)F)c4)c4oc5ccc(-c6cccc(C(F)(F)F)c6)cc5c5c(-c6cccc(C(F)(F)F)c6)cc(c2=O)c3c45)c(C(C)C)c1
InChIInChI=1S/C54H40F9NO3/c1-26(2)33-22-37(27(3)4)48(38(23-33)28(5)6)64-50(65)42-24-39(31-11-8-14-35(19-31)53(58,59)60)45-41-21-30(29-10-7-13-34(18-29)52(55,56)57)16-17-44(41)67-49-40(25-43(51(64)66)46(42)47(45)49)32-12-9-15-36(20-32)54(61,62)63/h7-28H,1-6H3
InChIKeyRKPMKPXZJKRAMG-UHFFFAOYSA-N
MW921.90 g/mol
LogP16.27
Rot. Bonds7

About 4,10,18-tris[3-(trifluoromethyl)phenyl]-14-[2,4,6-tri(propan-2-yl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9,11,16,19-octaene-13,15-dione

4,10,18-tris[3-(trifluoromethyl)phenyl]-14-[2,4,6-tri(propan-2-yl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9,11,16,19-octaene-13,15-dione (PubChem CID 178035189) has the molecular formula C54H40F9NO3 and a molecular weight of 921.90 g/mol. Its IUPAC name is 4,10,18-tris[3-(trifluoromethyl)phenyl]-14-[2,4,6-tri(propan-2-yl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9,11,16,19-octaene-13,15-dione.

Molecular Properties

Compound Name4,10,18-tris[3-(trifluoromethyl)phenyl]-14-[2,4,6-tri(propan-2-yl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9,11,16,19-octaene-13,15-dione
PubChem CID178035189
Molecular FormulaC54H40F9NO3
Molecular Weight921.90 g/mol
Exact Mass921.29
IUPAC Name4,10,18-tris[3-(trifluoromethyl)phenyl]-14-[2,4,6-tri(propan-2-yl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9,11,16,19-octaene-13,15-dione
SMILESCC(C)c1cc(C(C)C)c(-n2c(=O)c3cc(-c4cccc(C(F)(F)F)c4)c4oc5ccc(-c6cccc(C(F)(F)F)c6)cc5c5c(-c6cccc(C(F)(F)F)c6)cc(c2=O)c3c45)c(C(C)C)c1
InChIInChI=1S/C54H40F9NO3/c1-26(2)33-22-37(27(3)4)48(38(23-33)28(5)6)64-50(65)42-24-39(31-11-8-14-35(19-31)53(58,59)60)45-41-21-30(29-10-7-13-34(18-29)52(55,56)57)16-17-44(41)67-49-40(25-43(51(64)66)46(42)47(45)49)32-12-9-15-36(20-32)54(61,62)63/h7-28H,1-6H3
InChIKeyRKPMKPXZJKRAMG-UHFFFAOYSA-N
XLogP16.27
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.90
LogP ≤ 516.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,10,18-tris[3-(trifluoromethyl)phenyl]-14-[2,4,6-tri(propan-2-yl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9,11,16,19-octaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,10,18-tris[3-(trifluoromethyl)phenyl]-14-[2,4,6-tri(propan-2-yl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9,11,16,19-octaene-13,15-dione?
The IUPAC name of 4,10,18-tris[3-(trifluoromethyl)phenyl]-14-[2,4,6-tri(propan-2-yl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9,11,16,19-octaene-13,15-dione (CID 178035189) is 4,10,18-tris[3-(trifluoromethyl)phenyl]-14-[2,4,6-tri(propan-2-yl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9,11,16,19-octaene-13,15-dione.
What is the SMILES notation for 4,10,18-tris[3-(trifluoromethyl)phenyl]-14-[2,4,6-tri(propan-2-yl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9,11,16,19-octaene-13,15-dione?
The canonical SMILES for 4,10,18-tris[3-(trifluoromethyl)phenyl]-14-[2,4,6-tri(propan-2-yl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9,11,16,19-octaene-13,15-dione is CC(C)c1cc(C(C)C)c(-n2c(=O)c3cc(-c4cccc(C(F)(F)F)c4)c4oc5ccc(-c6cccc(C(F)(F)F)c6)cc5c5c(-c6cccc(C(F)(F)F)c6)cc(c2=O)c3c45)c(C(C)C)c1.
What is the InChIKey of 4,10,18-tris[3-(trifluoromethyl)phenyl]-14-[2,4,6-tri(propan-2-yl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9,11,16,19-octaene-13,15-dione?
The InChIKey is RKPMKPXZJKRAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40F9NO3/c1-26(2)33-22-37(27(3)4)48(38(23-33)28(5)6)64-50(65)42-24-39(31-11-8-14-35(19-31)53(58,59)60)45-41-21-30(29-10-7-13-34(18-29)52(55,56)57)16-17-44(41)67-49-40(25-43(51(64)66)46(42)47(45)49)32-12-9-15-36(20-32)54(61,62)63/h7-28H,1-6H3.
What are the key properties of 4,10,18-tris[3-(trifluoromethyl)phenyl]-14-[2,4,6-tri(propan-2-yl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9,11,16,19-octaene-13,15-dione?
4,10,18-tris[3-(trifluoromethyl)phenyl]-14-[2,4,6-tri(propan-2-yl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9,11,16,19-octaene-13,15-dione has a molecular weight of 921.90 g/mol, XLogP of 16.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10,18-tris[3-(trifluoromethyl)phenyl]-14-[2,4,6-tri(propan-2-yl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9,11,16,19-octaene-13,15-dione is sourced from PubChem (CID 178035189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).