5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin;zinc

C44H42N8Zn — CID 158989402

IUPAC5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin;zinc
SMILESCN1C=CC(c2c3nc(c(C4=CCN(C)C=C4)c4ccc([nH]4)c(C4=CCN(C)C=C4)c4nc(c(C5=CCN(C)C=C5)c5ccc2[nH]5)C=C4)C=C3)=CC1.[Zn]
InChIInChI=1S/C44H42N8.Zn/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;/h5-21,23,25,27,45,48H,22,24,26,28H2,1-4H3;/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyJPZAHXXJDMCNAG-DAJBKUBHSA-N
MW748.27 g/mol
LogP8.02
Rot. Bonds4

About 5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin;zinc

5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin;zinc (PubChem CID 158989402) has the molecular formula C44H42N8Zn and a molecular weight of 748.27 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin;zinc.

Molecular Properties

Compound Name5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin;zinc
PubChem CID158989402
Molecular FormulaC44H42N8Zn
Molecular Weight748.27 g/mol
Exact Mass746.28
IUPAC Name5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin;zinc
SMILESCN1C=CC(c2c3nc(c(C4=CCN(C)C=C4)c4ccc([nH]4)c(C4=CCN(C)C=C4)c4nc(c(C5=CCN(C)C=C5)c5ccc2[nH]5)C=C4)C=C3)=CC1.[Zn]
InChIInChI=1S/C44H42N8.Zn/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;/h5-21,23,25,27,45,48H,22,24,26,28H2,1-4H3;/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyJPZAHXXJDMCNAG-DAJBKUBHSA-N
XLogP8.02
TPSA70.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.27
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,10,15,20-tetrakis(1-octadecyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin
CID 136593498
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
21-methyl-2,7,12,17-tetraphenyl-21,24,25,26,27-pentazahexacyclo[16.5.1.13,6.18,11.113,16.019,23]heptacosa-1(24),2,4,6,8(26),9,11,13,15,17,19,22-dodecaene
CID 136739940
2,7,12,17-tetrakis(1-methyl-2H-pyridin-3-yl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaene;hydrochloride
CID 70030578
nickel(2+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 135430479
23-methyl-5,10,15,20-tetrakis(4-methylphenyl)-21H-porphyrin
CID 11125302
chromium(3+);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
CID 11239564
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
5,10,15,20-tetrakis(2,5-dichlorophenyl)-21,23-dihydroporphyrin;zinc
CID 175086452
2,7,12-tris(2,3,4,5,6-pentafluorophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene
CID 102382676
5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;hydrochloride
CID 172772956
acetic acid;5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin
CID 135956863

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin;zinc?
The IUPAC name of 5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin;zinc (CID 158989402) is 5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin;zinc.
What is the SMILES notation for 5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin;zinc?
The canonical SMILES for 5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin;zinc is CN1C=CC(c2c3nc(c(C4=CCN(C)C=C4)c4ccc([nH]4)c(C4=CCN(C)C=C4)c4nc(c(C5=CCN(C)C=C5)c5ccc2[nH]5)C=C4)C=C3)=CC1.[Zn].
What is the InChIKey of 5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin;zinc?
The InChIKey is JPZAHXXJDMCNAG-DAJBKUBHSA-N. The full InChI is InChI=1S/C44H42N8.Zn/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;/h5-21,23,25,27,45,48H,22,24,26,28H2,1-4H3;/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;.
What are the key properties of 5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin;zinc?
5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin;zinc has a molecular weight of 748.27 g/mol, XLogP of 8.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(1-methyl-2H-pyridin-4-yl)-21,23-dihydroporphyrin;zinc is sourced from PubChem (CID 158989402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).