5,10,15,20-tetrakis[4-(1H-pyrazol-4-yl)phenyl]-21,23-dihydroporphyrin

C56H38N12 — CID 137252558

IUPAC5,10,15,20-tetrakis[4-(1H-pyrazol-4-yl)phenyl]-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1ccc(-c3cn[nH]c3)cc1)c1ccc([nH]1)c(-c1ccc(-c3cn[nH]c3)cc1)c1nc(c(-c3ccc(-c4cn[nH]c4)cc3)c3ccc([nH]3)c2-c2ccc(-c3cn[nH]c3)cc2)C=C1
InChIInChI=1S/C56H38N12/c1-9-37(10-2-33(1)41-25-57-58-26-41)53-45-17-19-47(65-45)54(38-11-3-34(4-12-38)42-27-59-60-28-42)49-21-23-51(67-49)56(40-15-7-36(8-16-40)44-31-63-64-32-44)52-24-22-50(68-52)55(48-20-18-46(53)66-48)39-13-5-35(6-14-39)43-29-61-62-30-43/h1-32,65,68H,(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-
InChIKeyBWENAXCITQNZMG-YFLSTINXSA-N
MW879.00 g/mol
LogP12.88
Rot. Bonds8

About 5,10,15,20-tetrakis[4-(1H-pyrazol-4-yl)phenyl]-21,23-dihydroporphyrin

5,10,15,20-tetrakis[4-(1H-pyrazol-4-yl)phenyl]-21,23-dihydroporphyrin (PubChem CID 137252558) has the molecular formula C56H38N12 and a molecular weight of 879.00 g/mol. Its IUPAC name is 5,10,15,20-tetrakis[4-(1H-pyrazol-4-yl)phenyl]-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis[4-(1H-pyrazol-4-yl)phenyl]-21,23-dihydroporphyrin
PubChem CID137252558
Molecular FormulaC56H38N12
Molecular Weight879.00 g/mol
Exact Mass878.33
IUPAC Name5,10,15,20-tetrakis[4-(1H-pyrazol-4-yl)phenyl]-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1ccc(-c3cn[nH]c3)cc1)c1ccc([nH]1)c(-c1ccc(-c3cn[nH]c3)cc1)c1nc(c(-c3ccc(-c4cn[nH]c4)cc3)c3ccc([nH]3)c2-c2ccc(-c3cn[nH]c3)cc2)C=C1
InChIInChI=1S/C56H38N12/c1-9-37(10-2-33(1)41-25-57-58-26-41)53-45-17-19-47(65-45)54(38-11-3-34(4-12-38)42-27-59-60-28-42)49-21-23-51(67-49)56(40-15-7-36(8-16-40)44-31-63-64-32-44)52-24-22-50(68-52)55(48-20-18-46(53)66-48)39-13-5-35(6-14-39)43-29-61-62-30-43/h1-32,65,68H,(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-
InChIKeyBWENAXCITQNZMG-YFLSTINXSA-N
XLogP12.88
TPSA172.08 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500879.00
LogP ≤ 512.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis[4-(1H-pyrazol-4-yl)phenyl]-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis[4-(1H-pyrazol-4-yl)phenyl]-21,23-dihydroporphyrin (CID 137252558) is 5,10,15,20-tetrakis[4-(1H-pyrazol-4-yl)phenyl]-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis[4-(1H-pyrazol-4-yl)phenyl]-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis[4-(1H-pyrazol-4-yl)phenyl]-21,23-dihydroporphyrin is C1=Cc2nc1c(-c1ccc(-c3cn[nH]c3)cc1)c1ccc([nH]1)c(-c1ccc(-c3cn[nH]c3)cc1)c1nc(c(-c3ccc(-c4cn[nH]c4)cc3)c3ccc([nH]3)c2-c2ccc(-c3cn[nH]c3)cc2)C=C1.
What is the InChIKey of 5,10,15,20-tetrakis[4-(1H-pyrazol-4-yl)phenyl]-21,23-dihydroporphyrin?
The InChIKey is BWENAXCITQNZMG-YFLSTINXSA-N. The full InChI is InChI=1S/C56H38N12/c1-9-37(10-2-33(1)41-25-57-58-26-41)53-45-17-19-47(65-45)54(38-11-3-34(4-12-38)42-27-59-60-28-42)49-21-23-51(67-49)56(40-15-7-36(8-16-40)44-31-63-64-32-44)52-24-22-50(68-52)55(48-20-18-46(53)66-48)39-13-5-35(6-14-39)43-29-61-62-30-43/h1-32,65,68H,(H,57,58)(H,59,60)(H,61,62)(H,63,64)/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-.
What are the key properties of 5,10,15,20-tetrakis[4-(1H-pyrazol-4-yl)phenyl]-21,23-dihydroporphyrin?
5,10,15,20-tetrakis[4-(1H-pyrazol-4-yl)phenyl]-21,23-dihydroporphyrin has a molecular weight of 879.00 g/mol, XLogP of 12.88, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis[4-(1H-pyrazol-4-yl)phenyl]-21,23-dihydroporphyrin is sourced from PubChem (CID 137252558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).