2,12,13,15,17,18,20,23-octaethyl-23-oxido-21H-porphyrin-23-ium;vanadium

C36H46N4OV — CID 71317325

IUPAC2,12,13,15,17,18,20,23-octaethyl-23-oxido-21H-porphyrin-23-ium;vanadium
SMILESCCC1=C(CC)/C2=C(\CC)C3=C(CC)C(CC)=C(/C=C4/C=CC(=N4)/C=c4/cc(CC)/c([nH]4)=C(\CC)C1=N2)[N+]3([O-])CC.[V]
InChIInChI=1S/C36H46N4O.V/c1-9-22-19-25-20-23-17-18-24(37-23)21-32-26(10-2)29(13-5)36(40(32,41)16-8)31(15-7)35-28(12-4)27(11-3)34(39-35)30(14-6)33(22)38-25;/h17-21,38H,9-16H2,1-8H3;/b23-20-,24-21-,25-20-,32-21-,33-30-,34-30-,35-31-,36-31-;
InChIKeyZPSHJLSWBOKBOZ-ZPEOSCHXSA-N
MW601.74 g/mol
LogP7.74
Rot. Bonds8

About 2,12,13,15,17,18,20,23-octaethyl-23-oxido-21H-porphyrin-23-ium;vanadium

2,12,13,15,17,18,20,23-octaethyl-23-oxido-21H-porphyrin-23-ium;vanadium (PubChem CID 71317325) has the molecular formula C36H46N4OV and a molecular weight of 601.74 g/mol. Its IUPAC name is 2,12,13,15,17,18,20,23-octaethyl-23-oxido-21H-porphyrin-23-ium;vanadium.

Molecular Properties

Compound Name2,12,13,15,17,18,20,23-octaethyl-23-oxido-21H-porphyrin-23-ium;vanadium
PubChem CID71317325
Molecular FormulaC36H46N4OV
Molecular Weight601.74 g/mol
Exact Mass601.31
IUPAC Name2,12,13,15,17,18,20,23-octaethyl-23-oxido-21H-porphyrin-23-ium;vanadium
SMILESCCC1=C(CC)/C2=C(\CC)C3=C(CC)C(CC)=C(/C=C4/C=CC(=N4)/C=c4/cc(CC)/c([nH]4)=C(\CC)C1=N2)[N+]3([O-])CC.[V]
InChIInChI=1S/C36H46N4O.V/c1-9-22-19-25-20-23-17-18-24(37-23)21-32-26(10-2)29(13-5)36(40(32,41)16-8)31(15-7)35-28(12-4)27(11-3)34(39-35)30(14-6)33(22)38-25;/h17-21,38H,9-16H2,1-8H3;/b23-20-,24-21-,25-20-,32-21-,33-30-,34-30-,35-31-,36-31-;
InChIKeyZPSHJLSWBOKBOZ-ZPEOSCHXSA-N
XLogP7.74
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.74
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,12,13,15,17,18,20,23-octaethyl-23-oxido-21H-porphyrin-23-ium;vanadium?
The IUPAC name of 2,12,13,15,17,18,20,23-octaethyl-23-oxido-21H-porphyrin-23-ium;vanadium (CID 71317325) is 2,12,13,15,17,18,20,23-octaethyl-23-oxido-21H-porphyrin-23-ium;vanadium.
What is the SMILES notation for 2,12,13,15,17,18,20,23-octaethyl-23-oxido-21H-porphyrin-23-ium;vanadium?
The canonical SMILES for 2,12,13,15,17,18,20,23-octaethyl-23-oxido-21H-porphyrin-23-ium;vanadium is CCC1=C(CC)/C2=C(\CC)C3=C(CC)C(CC)=C(/C=C4/C=CC(=N4)/C=c4/cc(CC)/c([nH]4)=C(\CC)C1=N2)[N+]3([O-])CC.[V].
What is the InChIKey of 2,12,13,15,17,18,20,23-octaethyl-23-oxido-21H-porphyrin-23-ium;vanadium?
The InChIKey is ZPSHJLSWBOKBOZ-ZPEOSCHXSA-N. The full InChI is InChI=1S/C36H46N4O.V/c1-9-22-19-25-20-23-17-18-24(37-23)21-32-26(10-2)29(13-5)36(40(32,41)16-8)31(15-7)35-28(12-4)27(11-3)34(39-35)30(14-6)33(22)38-25;/h17-21,38H,9-16H2,1-8H3;/b23-20-,24-21-,25-20-,32-21-,33-30-,34-30-,35-31-,36-31-;.
What are the key properties of 2,12,13,15,17,18,20,23-octaethyl-23-oxido-21H-porphyrin-23-ium;vanadium?
2,12,13,15,17,18,20,23-octaethyl-23-oxido-21H-porphyrin-23-ium;vanadium has a molecular weight of 601.74 g/mol, XLogP of 7.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,12,13,15,17,18,20,23-octaethyl-23-oxido-21H-porphyrin-23-ium;vanadium is sourced from PubChem (CID 71317325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).