2,3,7,8,12,13,17,18-octaethylporphyrin;platinum

C36H44N4Pt — CID 20580278

IUPAC2,3,7,8,12,13,17,18-octaethylporphyrin;platinum
SMILESCCC1=C(CC)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(CC)=C5CC)C(CC)=C4CC)C(CC)=C3CC.[Pt]
InChIInChI=1S/C36H44N4.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20H,9-16H2,1-8H3;/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;
InChIKeyKETXQNLMOUVTQB-XTPDIVBZSA-N
MW727.85 g/mol
LogP9.82
Rot. Bonds8

About 2,3,7,8,12,13,17,18-octaethylporphyrin;platinum

2,3,7,8,12,13,17,18-octaethylporphyrin;platinum (PubChem CID 20580278) has the molecular formula C36H44N4Pt and a molecular weight of 727.85 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octaethylporphyrin;platinum.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octaethylporphyrin;platinum
PubChem CID20580278
Molecular FormulaC36H44N4Pt
Molecular Weight727.85 g/mol
Exact Mass727.32
IUPAC Name2,3,7,8,12,13,17,18-octaethylporphyrin;platinum
SMILESCCC1=C(CC)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(CC)=C5CC)C(CC)=C4CC)C(CC)=C3CC.[Pt]
InChIInChI=1S/C36H44N4.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20H,9-16H2,1-8H3;/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;
InChIKeyKETXQNLMOUVTQB-XTPDIVBZSA-N
XLogP9.82
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.85
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,7,8,12,13,17,18-octaethylporphyrin;platinum?
The IUPAC name of 2,3,7,8,12,13,17,18-octaethylporphyrin;platinum (CID 20580278) is 2,3,7,8,12,13,17,18-octaethylporphyrin;platinum.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octaethylporphyrin;platinum?
The canonical SMILES for 2,3,7,8,12,13,17,18-octaethylporphyrin;platinum is CCC1=C(CC)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(CC)=C5CC)C(CC)=C4CC)C(CC)=C3CC.[Pt].
What is the InChIKey of 2,3,7,8,12,13,17,18-octaethylporphyrin;platinum?
The InChIKey is KETXQNLMOUVTQB-XTPDIVBZSA-N. The full InChI is InChI=1S/C36H44N4.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20H,9-16H2,1-8H3;/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;.
What are the key properties of 2,3,7,8,12,13,17,18-octaethylporphyrin;platinum?
2,3,7,8,12,13,17,18-octaethylporphyrin;platinum has a molecular weight of 727.85 g/mol, XLogP of 9.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,17,18-octaethylporphyrin;platinum is sourced from PubChem (CID 20580278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).