praseodymium;4,10,18-tris[3,5-bis(trifluoromethyl)phenyl]-14-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

C48H17F18NO3Pr2-2 — CID 178035249

IUPACpraseodymium;4,10,18-tris[3,5-bis(trifluoromethyl)phenyl]-14-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
SMILESO=c1c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3oc4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc4c4c(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc(c(=O)n1-c1[c-]ccc[c-]1)c2c34.[Pr].[Pr]
InChIInChI=1S/C48H17F18NO3.2Pr/c49-43(50,51)24-8-21(9-25(15-24)44(52,53)54)20-6-7-36-33(14-20)37-31(22-10-26(45(55,56)57)16-27(11-22)46(58,59)60)18-34-38-35(42(69)67(41(34)68)30-4-2-1-3-5-30)19-32(40(70-36)39(37)38)23-12-28(47(61,62)63)17-29(13-23)48(64,65)66;;/h1-3,6-19H;;/q-2;;
InChIKeyDVEACUKNRXRSFV-UHFFFAOYSA-N
MW1279.45 g/mol
LogP15.56
Rot. Bonds4

About praseodymium;4,10,18-tris[3,5-bis(trifluoromethyl)phenyl]-14-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

praseodymium;4,10,18-tris[3,5-bis(trifluoromethyl)phenyl]-14-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 178035249) has the molecular formula C48H17F18NO3Pr2-2 and a molecular weight of 1279.45 g/mol. Its IUPAC name is praseodymium;4,10,18-tris[3,5-bis(trifluoromethyl)phenyl]-14-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 Namepraseodymium;4,10,18-tris[3,5-bis(trifluoromethyl)phenyl]-14-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 CID178035249
Molecular FormulaC48H17F18NO3Pr2-2
Molecular Weight1279.45 g/mol
Exact Mass1278.91
IUPAC Namepraseodymium;4,10,18-tris[3,5-bis(trifluoromethyl)phenyl]-14-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
SMILESO=c1c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3oc4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc4c4c(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc(c(=O)n1-c1[c-]ccc[c-]1)c2c34.[Pr].[Pr]
InChIInChI=1S/C48H17F18NO3.2Pr/c49-43(50,51)24-8-21(9-25(15-24)44(52,53)54)20-6-7-36-33(14-20)37-31(22-10-26(45(55,56)57)16-27(11-22)46(58,59)60)18-34-38-35(42(69)67(41(34)68)30-4-2-1-3-5-30)19-32(40(70-36)39(37)38)23-12-28(47(61,62)63)17-29(13-23)48(64,65)66;;/h1-3,6-19H;;/q-2;;
InChIKeyDVEACUKNRXRSFV-UHFFFAOYSA-N
XLogP15.56
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001279.45
LogP ≤ 515.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of praseodymium;4,10,18-tris[3,5-bis(trifluoromethyl)phenyl]-14-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 praseodymium;4,10,18-tris[3,5-bis(trifluoromethyl)phenyl]-14-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 178035249) is praseodymium;4,10,18-tris[3,5-bis(trifluoromethyl)phenyl]-14-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 praseodymium;4,10,18-tris[3,5-bis(trifluoromethyl)phenyl]-14-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 praseodymium;4,10,18-tris[3,5-bis(trifluoromethyl)phenyl]-14-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 O=c1c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3oc4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc4c4c(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc(c(=O)n1-c1[c-]ccc[c-]1)c2c34.[Pr].[Pr].
What is the InChIKey of praseodymium;4,10,18-tris[3,5-bis(trifluoromethyl)phenyl]-14-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 DVEACUKNRXRSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H17F18NO3.2Pr/c49-43(50,51)24-8-21(9-25(15-24)44(52,53)54)20-6-7-36-33(14-20)37-31(22-10-26(45(55,56)57)16-27(11-22)46(58,59)60)18-34-38-35(42(69)67(41(34)68)30-4-2-1-3-5-30)19-32(40(70-36)39(37)38)23-12-28(47(61,62)63)17-29(13-23)48(64,65)66;;/h1-3,6-19H;;/q-2;;.
What are the key properties of praseodymium;4,10,18-tris[3,5-bis(trifluoromethyl)phenyl]-14-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?
praseodymium;4,10,18-tris[3,5-bis(trifluoromethyl)phenyl]-14-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 1279.45 g/mol, XLogP of 15.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for praseodymium;4,10,18-tris[3,5-bis(trifluoromethyl)phenyl]-14-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 178035249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).