sodium;5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;praseodymium(3+)

C40H56N4NaOPr — CID 139134645

IUPACsodium;5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;praseodymium(3+)
SMILESC1CCOC1.CCC1(CC)c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)C(CC)(CC)c2ccc1[n-]2.[Na+].[Pr+3]
InChIInChI=1S/C36H48N4.C4H8O.Na.Pr/c1-9-33(10-2)25-17-19-27(37-25)34(11-3,12-4)29-21-23-31(39-29)36(15-7,16-8)32-24-22-30(40-32)35(13-5,14-6)28-20-18-26(33)38-28;1-2-4-5-3-1;;/h17-24H,9-16H2,1-8H3;1-4H2;;/q-4;;+1;+3
InChIKeyGXQPZXYGSUQEOT-UHFFFAOYSA-N
MW772.81 g/mol
LogP6.05
Rot. Bonds8

About sodium;5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;praseodymium(3+)

sodium;5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;praseodymium(3+) (PubChem CID 139134645) has the molecular formula C40H56N4NaOPr and a molecular weight of 772.81 g/mol. Its IUPAC name is sodium;5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;praseodymium(3+).

Molecular Properties

Compound Namesodium;5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;praseodymium(3+)
PubChem CID139134645
Molecular FormulaC40H56N4NaOPr
Molecular Weight772.81 g/mol
Exact Mass772.34
IUPAC Namesodium;5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;praseodymium(3+)
SMILESC1CCOC1.CCC1(CC)c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)C(CC)(CC)c2ccc1[n-]2.[Na+].[Pr+3]
InChIInChI=1S/C36H48N4.C4H8O.Na.Pr/c1-9-33(10-2)25-17-19-27(37-25)34(11-3,12-4)29-21-23-31(39-29)36(15-7,16-8)32-24-22-30(40-32)35(13-5,14-6)28-20-18-26(33)38-28;1-2-4-5-3-1;;/h17-24H,9-16H2,1-8H3;1-4H2;;/q-4;;+1;+3
InChIKeyGXQPZXYGSUQEOT-UHFFFAOYSA-N
XLogP6.05
TPSA65.63 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.81
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of sodium;5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;praseodymium(3+)?
The IUPAC name of sodium;5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;praseodymium(3+) (CID 139134645) is sodium;5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;praseodymium(3+).
What is the SMILES notation for sodium;5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;praseodymium(3+)?
The canonical SMILES for sodium;5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;praseodymium(3+) is C1CCOC1.CCC1(CC)c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)C(CC)(CC)c2ccc1[n-]2.[Na+].[Pr+3].
What is the InChIKey of sodium;5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;praseodymium(3+)?
The InChIKey is GXQPZXYGSUQEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N4.C4H8O.Na.Pr/c1-9-33(10-2)25-17-19-27(37-25)34(11-3,12-4)29-21-23-31(39-29)36(15-7,16-8)32-24-22-30(40-32)35(13-5,14-6)28-20-18-26(33)38-28;1-2-4-5-3-1;;/h17-24H,9-16H2,1-8H3;1-4H2;;/q-4;;+1;+3.
What are the key properties of sodium;5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;praseodymium(3+)?
sodium;5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;praseodymium(3+) has a molecular weight of 772.81 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;praseodymium(3+) is sourced from PubChem (CID 139134645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).