(4Z,10Z,15Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1H-porphyrin-21,22,24-triide;palladium

C36H45N4Pd-3 — CID 59413512

IUPAC(4Z,10Z,15Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1H-porphyrin-21,22,24-triide;palladium
SMILESCCC1=C(CC)/C2=C/c3[n-]c(c(CC)c3CC)/C=C3\[N-]C(/C=c4\[n-]/c(c(CC)c4CC)=C\C1=N2)C(CC)=C3CC.[Pd]
InChIInChI=1S/C36H45N4.Pd/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;/h17-20,29H,9-16H2,1-8H3;/q-3;/b30-18-,31-17-,33-19-,36-20-;
InChIKeyQHZWKCYLFPHTNP-VDNKUEHESA-N
MW640.20 g/mol
LogP7.25
Rot. Bonds8

About (4Z,10Z,15Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1H-porphyrin-21,22,24-triide;palladium

(4Z,10Z,15Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1H-porphyrin-21,22,24-triide;palladium (PubChem CID 59413512) has the molecular formula C36H45N4Pd-3 and a molecular weight of 640.20 g/mol. Its IUPAC name is (4Z,10Z,15Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1H-porphyrin-21,22,24-triide;palladium.

Molecular Properties

Compound Name(4Z,10Z,15Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1H-porphyrin-21,22,24-triide;palladium
PubChem CID59413512
Molecular FormulaC36H45N4Pd-3
Molecular Weight640.20 g/mol
Exact Mass639.27
IUPAC Name(4Z,10Z,15Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1H-porphyrin-21,22,24-triide;palladium
SMILESCCC1=C(CC)/C2=C/c3[n-]c(c(CC)c3CC)/C=C3\[N-]C(/C=c4\[n-]/c(c(CC)c4CC)=C\C1=N2)C(CC)=C3CC.[Pd]
InChIInChI=1S/C36H45N4.Pd/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;/h17-20,29H,9-16H2,1-8H3;/q-3;/b30-18-,31-17-,33-19-,36-20-;
InChIKeyQHZWKCYLFPHTNP-VDNKUEHESA-N
XLogP7.25
TPSA54.66 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.20
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4Z,10Z,15Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1H-porphyrin-21,22,24-triide;palladium?
The IUPAC name of (4Z,10Z,15Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1H-porphyrin-21,22,24-triide;palladium (CID 59413512) is (4Z,10Z,15Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1H-porphyrin-21,22,24-triide;palladium.
What is the SMILES notation for (4Z,10Z,15Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1H-porphyrin-21,22,24-triide;palladium?
The canonical SMILES for (4Z,10Z,15Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1H-porphyrin-21,22,24-triide;palladium is CCC1=C(CC)/C2=C/c3[n-]c(c(CC)c3CC)/C=C3\[N-]C(/C=c4\[n-]/c(c(CC)c4CC)=C\C1=N2)C(CC)=C3CC.[Pd].
What is the InChIKey of (4Z,10Z,15Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1H-porphyrin-21,22,24-triide;palladium?
The InChIKey is QHZWKCYLFPHTNP-VDNKUEHESA-N. The full InChI is InChI=1S/C36H45N4.Pd/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;/h17-20,29H,9-16H2,1-8H3;/q-3;/b30-18-,31-17-,33-19-,36-20-;.
What are the key properties of (4Z,10Z,15Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1H-porphyrin-21,22,24-triide;palladium?
(4Z,10Z,15Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1H-porphyrin-21,22,24-triide;palladium has a molecular weight of 640.20 g/mol, XLogP of 7.25, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,10Z,15Z,19Z)-2,3,7,8,12,13,17,18-octaethyl-1H-porphyrin-21,22,24-triide;palladium is sourced from PubChem (CID 59413512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).