methyl-[(2,3,7,8,12,13,17,18-octaethylporphyrin-5-yl)methyl]azanide;palladium

C38H48N5Pd- — CID 139062432

IUPACmethyl-[(2,3,7,8,12,13,17,18-octaethylporphyrin-5-yl)methyl]azanide;palladium
SMILESCCC1=C(CC)/C2=C/C3=N/C(=C\C4=N/C(=C(C[N-]C)\C5=N/C(=C\C1=N2)C(CC)=C5CC)C(CC)=C4CC)C(CC)=C3CC.[Pd]
InChIInChI=1S/C38H48N5.Pd/c1-10-22-24(12-3)33-19-35-26(14-5)28(16-7)37(42-35)30(21-39-9)38-29(17-8)27(15-6)36(43-38)20-34-25(13-4)23(11-2)32(41-34)18-31(22)40-33;/h18-20H,10-17,21H2,1-9H3;/q-1;/b31-18-,32-18-,33-19-,34-20-,35-19-,36-20-,37-30-,38-30-;
InChIKeyNPMLOWPUBPLLGJ-XORVVQSUSA-N
MW681.26 g/mol
LogP10.19
Rot. Bonds10

About methyl-[(2,3,7,8,12,13,17,18-octaethylporphyrin-5-yl)methyl]azanide;palladium

methyl-[(2,3,7,8,12,13,17,18-octaethylporphyrin-5-yl)methyl]azanide;palladium (PubChem CID 139062432) has the molecular formula C38H48N5Pd- and a molecular weight of 681.26 g/mol. Its IUPAC name is methyl-[(2,3,7,8,12,13,17,18-octaethylporphyrin-5-yl)methyl]azanide;palladium.

Molecular Properties

Compound Namemethyl-[(2,3,7,8,12,13,17,18-octaethylporphyrin-5-yl)methyl]azanide;palladium
PubChem CID139062432
Molecular FormulaC38H48N5Pd-
Molecular Weight681.26 g/mol
Exact Mass680.30
IUPAC Namemethyl-[(2,3,7,8,12,13,17,18-octaethylporphyrin-5-yl)methyl]azanide;palladium
SMILESCCC1=C(CC)/C2=C/C3=N/C(=C\C4=N/C(=C(C[N-]C)\C5=N/C(=C\C1=N2)C(CC)=C5CC)C(CC)=C4CC)C(CC)=C3CC.[Pd]
InChIInChI=1S/C38H48N5.Pd/c1-10-22-24(12-3)33-19-35-26(14-5)28(16-7)37(42-35)30(21-39-9)38-29(17-8)27(15-6)36(43-38)20-34-25(13-4)23(11-2)32(41-34)18-31(22)40-33;/h18-20H,10-17,21H2,1-9H3;/q-1;/b31-18-,32-18-,33-19-,34-20-,35-19-,36-20-,37-30-,38-30-;
InChIKeyNPMLOWPUBPLLGJ-XORVVQSUSA-N
XLogP10.19
TPSA63.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.26
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl-[(2,3,7,8,12,13,17,18-octaethylporphyrin-5-yl)methyl]azanide;palladium?
The IUPAC name of methyl-[(2,3,7,8,12,13,17,18-octaethylporphyrin-5-yl)methyl]azanide;palladium (CID 139062432) is methyl-[(2,3,7,8,12,13,17,18-octaethylporphyrin-5-yl)methyl]azanide;palladium.
What is the SMILES notation for methyl-[(2,3,7,8,12,13,17,18-octaethylporphyrin-5-yl)methyl]azanide;palladium?
The canonical SMILES for methyl-[(2,3,7,8,12,13,17,18-octaethylporphyrin-5-yl)methyl]azanide;palladium is CCC1=C(CC)/C2=C/C3=N/C(=C\C4=N/C(=C(C[N-]C)\C5=N/C(=C\C1=N2)C(CC)=C5CC)C(CC)=C4CC)C(CC)=C3CC.[Pd].
What is the InChIKey of methyl-[(2,3,7,8,12,13,17,18-octaethylporphyrin-5-yl)methyl]azanide;palladium?
The InChIKey is NPMLOWPUBPLLGJ-XORVVQSUSA-N. The full InChI is InChI=1S/C38H48N5.Pd/c1-10-22-24(12-3)33-19-35-26(14-5)28(16-7)37(42-35)30(21-39-9)38-29(17-8)27(15-6)36(43-38)20-34-25(13-4)23(11-2)32(41-34)18-31(22)40-33;/h18-20H,10-17,21H2,1-9H3;/q-1;/b31-18-,32-18-,33-19-,34-20-,35-19-,36-20-,37-30-,38-30-;.
What are the key properties of methyl-[(2,3,7,8,12,13,17,18-octaethylporphyrin-5-yl)methyl]azanide;palladium?
methyl-[(2,3,7,8,12,13,17,18-octaethylporphyrin-5-yl)methyl]azanide;palladium has a molecular weight of 681.26 g/mol, XLogP of 10.19, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(2,3,7,8,12,13,17,18-octaethylporphyrin-5-yl)methyl]azanide;palladium is sourced from PubChem (CID 139062432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).