2,3,5,7-tetrakis(4-methyl-2-pyridinyl)porphyrin;zinc

C44H32N8Zn — CID 118020862

IUPAC2,3,5,7-tetrakis(4-methyl-2-pyridinyl)porphyrin;zinc
SMILESCc1ccnc(C2=C/C3=C/C4=N/C(=C\C5=N/C(=C\C6=N/C(=C(/c7cc(C)ccn7)C2=N3)C(c2cc(C)ccn2)=C6c2cc(C)ccn2)C=C5)C=C4)c1.[Zn]
InChIInChI=1S/C44H32N8.Zn/c1-25-9-13-45-35(17-25)34-23-33-22-31-6-5-29(49-31)21-30-7-8-32(50-30)24-39-40(36-18-26(2)10-14-46-36)41(37-19-27(3)11-15-47-37)44(52-39)42(43(34)51-33)38-20-28(4)12-16-48-38;/h5-24H,1-4H3;/b29-21-,30-21-,31-22-,32-24-,33-22-,39-24-,43-42-,44-42-;
InChIKeyHUBQOYWUAHCWFJ-UOZMENJQSA-N
MW738.19 g/mol
LogP8.50
Rot. Bonds4

About 2,3,5,7-tetrakis(4-methyl-2-pyridinyl)porphyrin;zinc

2,3,5,7-tetrakis(4-methyl-2-pyridinyl)porphyrin;zinc (PubChem CID 118020862) has the molecular formula C44H32N8Zn and a molecular weight of 738.19 g/mol. Its IUPAC name is 2,3,5,7-tetrakis(4-methyl-2-pyridinyl)porphyrin;zinc.

Molecular Properties

Compound Name2,3,5,7-tetrakis(4-methyl-2-pyridinyl)porphyrin;zinc
PubChem CID118020862
Molecular FormulaC44H32N8Zn
Molecular Weight738.19 g/mol
Exact Mass736.20
IUPAC Name2,3,5,7-tetrakis(4-methyl-2-pyridinyl)porphyrin;zinc
SMILESCc1ccnc(C2=C/C3=C/C4=N/C(=C\C5=N/C(=C\C6=N/C(=C(/c7cc(C)ccn7)C2=N3)C(c2cc(C)ccn2)=C6c2cc(C)ccn2)C=C5)C=C4)c1.[Zn]
InChIInChI=1S/C44H32N8.Zn/c1-25-9-13-45-35(17-25)34-23-33-22-31-6-5-29(49-31)21-30-7-8-32(50-30)24-39-40(36-18-26(2)10-14-46-36)41(37-19-27(3)11-15-47-37)44(52-39)42(43(34)51-33)38-20-28(4)12-16-48-38;/h5-24H,1-4H3;/b29-21-,30-21-,31-22-,32-24-,33-22-,39-24-,43-42-,44-42-;
InChIKeyHUBQOYWUAHCWFJ-UOZMENJQSA-N
XLogP8.50
TPSA101.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.19
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,7-tetrakis(4-methyl-2-pyridinyl)porphyrin;zinc?
The IUPAC name of 2,3,5,7-tetrakis(4-methyl-2-pyridinyl)porphyrin;zinc (CID 118020862) is 2,3,5,7-tetrakis(4-methyl-2-pyridinyl)porphyrin;zinc.
What is the SMILES notation for 2,3,5,7-tetrakis(4-methyl-2-pyridinyl)porphyrin;zinc?
The canonical SMILES for 2,3,5,7-tetrakis(4-methyl-2-pyridinyl)porphyrin;zinc is Cc1ccnc(C2=C/C3=C/C4=N/C(=C\C5=N/C(=C\C6=N/C(=C(/c7cc(C)ccn7)C2=N3)C(c2cc(C)ccn2)=C6c2cc(C)ccn2)C=C5)C=C4)c1.[Zn].
What is the InChIKey of 2,3,5,7-tetrakis(4-methyl-2-pyridinyl)porphyrin;zinc?
The InChIKey is HUBQOYWUAHCWFJ-UOZMENJQSA-N. The full InChI is InChI=1S/C44H32N8.Zn/c1-25-9-13-45-35(17-25)34-23-33-22-31-6-5-29(49-31)21-30-7-8-32(50-30)24-39-40(36-18-26(2)10-14-46-36)41(37-19-27(3)11-15-47-37)44(52-39)42(43(34)51-33)38-20-28(4)12-16-48-38;/h5-24H,1-4H3;/b29-21-,30-21-,31-22-,32-24-,33-22-,39-24-,43-42-,44-42-;.
What are the key properties of 2,3,5,7-tetrakis(4-methyl-2-pyridinyl)porphyrin;zinc?
2,3,5,7-tetrakis(4-methyl-2-pyridinyl)porphyrin;zinc has a molecular weight of 738.19 g/mol, XLogP of 8.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,7-tetrakis(4-methyl-2-pyridinyl)porphyrin;zinc is sourced from PubChem (CID 118020862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).