5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;bis(ytterbium(2+))

C52H80N4O4Yb2 — CID 139107017

IUPAC5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;bis(ytterbium(2+))
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.CCC1(CC)c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)C(CC)(CC)c2ccc1[n-]2.[Yb+2].[Yb+2]
InChIInChI=1S/C36H48N4.4C4H8O.2Yb/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;4*1-2-4-5-3-1;;/h17-24H,9-16H2,1-8H3;4*1-4H2;;/q-4;;;;;2*+2
InChIKeyMXJYKQIANVEPAG-UHFFFAOYSA-N
MW1171.32 g/mol
LogP11.44
Rot. Bonds8

About 5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;bis(ytterbium(2+))

5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;bis(ytterbium(2+)) (PubChem CID 139107017) has the molecular formula C52H80N4O4Yb2 and a molecular weight of 1171.32 g/mol. Its IUPAC name is 5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;bis(ytterbium(2+)).

Molecular Properties

Compound Name5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;bis(ytterbium(2+))
PubChem CID139107017
Molecular FormulaC52H80N4O4Yb2
Molecular Weight1171.32 g/mol
Exact Mass1172.50
IUPAC Name5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;bis(ytterbium(2+))
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.CCC1(CC)c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)C(CC)(CC)c2ccc1[n-]2.[Yb+2].[Yb+2]
InChIInChI=1S/C36H48N4.4C4H8O.2Yb/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;4*1-2-4-5-3-1;;/h17-24H,9-16H2,1-8H3;4*1-4H2;;/q-4;;;;;2*+2
InChIKeyMXJYKQIANVEPAG-UHFFFAOYSA-N
XLogP11.44
TPSA93.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.32
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;bis(ytterbium(2+))?
The IUPAC name of 5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;bis(ytterbium(2+)) (CID 139107017) is 5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;bis(ytterbium(2+)).
What is the SMILES notation for 5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;bis(ytterbium(2+))?
The canonical SMILES for 5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;bis(ytterbium(2+)) is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.CCC1(CC)c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)C(CC)(CC)c2ccc([n-]2)C(CC)(CC)c2ccc1[n-]2.[Yb+2].[Yb+2].
What is the InChIKey of 5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;bis(ytterbium(2+))?
The InChIKey is MXJYKQIANVEPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N4.4C4H8O.2Yb/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;4*1-2-4-5-3-1;;/h17-24H,9-16H2,1-8H3;4*1-4H2;;/q-4;;;;;2*+2.
What are the key properties of 5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;bis(ytterbium(2+))?
5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;bis(ytterbium(2+)) has a molecular weight of 1171.32 g/mol, XLogP of 11.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,10,10,15,15,20,20-octaethylporphyrin-21,22,23,24-tetraide;oxolane;bis(ytterbium(2+)) is sourced from PubChem (CID 139107017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).