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

C32H22N12 — CID 141422818

IUPAC5,10,15,20-tetrakis(1H-pyrazol-4-yl)-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1cn[nH]c1)c1ccc([nH]1)c(-c1cn[nH]c1)c1nc(c(-c3cn[nH]c3)c3ccc([nH]3)c2-c2cn[nH]c2)C=C1
InChIInChI=1S/C32H22N12/c1-2-22-30(18-11-35-36-12-18)24-5-6-26(43-24)32(20-15-39-40-16-20)28-8-7-27(44-28)31(19-13-37-38-14-19)25-4-3-23(42-25)29(21(1)41-22)17-9-33-34-10-17/h1-16,41,44H,(H,33,34)(H,35,36)(H,37,38)(H,39,40)/b29-21-,29-23-,30-22-,30-24-,31-25-,31-27-,32-26-,32-28-
InChIKeyVQSGWNLFZQONHW-ZPTGQTBGSA-N
MW574.61 g/mol
LogP6.22
Rot. Bonds4

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

5,10,15,20-tetrakis(1H-pyrazol-4-yl)-21,23-dihydroporphyrin (PubChem CID 141422818) has the molecular formula C32H22N12 and a molecular weight of 574.61 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(1H-pyrazol-4-yl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(1H-pyrazol-4-yl)-21,23-dihydroporphyrin
PubChem CID141422818
Molecular FormulaC32H22N12
Molecular Weight574.61 g/mol
Exact Mass574.21
IUPAC Name5,10,15,20-tetrakis(1H-pyrazol-4-yl)-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1cn[nH]c1)c1ccc([nH]1)c(-c1cn[nH]c1)c1nc(c(-c3cn[nH]c3)c3ccc([nH]3)c2-c2cn[nH]c2)C=C1
InChIInChI=1S/C32H22N12/c1-2-22-30(18-11-35-36-12-18)24-5-6-26(43-24)32(20-15-39-40-16-20)28-8-7-27(44-28)31(19-13-37-38-14-19)25-4-3-23(42-25)29(21(1)41-22)17-9-33-34-10-17/h1-16,41,44H,(H,33,34)(H,35,36)(H,37,38)(H,39,40)/b29-21-,29-23-,30-22-,30-24-,31-25-,31-27-,32-26-,32-28-
InChIKeyVQSGWNLFZQONHW-ZPTGQTBGSA-N
XLogP6.22
TPSA172.08 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 56.22
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(1H-pyrazol-4-yl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(1H-pyrazol-4-yl)-21,23-dihydroporphyrin (CID 141422818) is 5,10,15,20-tetrakis(1H-pyrazol-4-yl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(1H-pyrazol-4-yl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(1H-pyrazol-4-yl)-21,23-dihydroporphyrin is C1=Cc2nc1c(-c1cn[nH]c1)c1ccc([nH]1)c(-c1cn[nH]c1)c1nc(c(-c3cn[nH]c3)c3ccc([nH]3)c2-c2cn[nH]c2)C=C1.
What is the InChIKey of 5,10,15,20-tetrakis(1H-pyrazol-4-yl)-21,23-dihydroporphyrin?
The InChIKey is VQSGWNLFZQONHW-ZPTGQTBGSA-N. The full InChI is InChI=1S/C32H22N12/c1-2-22-30(18-11-35-36-12-18)24-5-6-26(43-24)32(20-15-39-40-16-20)28-8-7-27(44-28)31(19-13-37-38-14-19)25-4-3-23(42-25)29(21(1)41-22)17-9-33-34-10-17/h1-16,41,44H,(H,33,34)(H,35,36)(H,37,38)(H,39,40)/b29-21-,29-23-,30-22-,30-24-,31-25-,31-27-,32-26-,32-28-.
What are the key properties of 5,10,15,20-tetrakis(1H-pyrazol-4-yl)-21,23-dihydroporphyrin?
5,10,15,20-tetrakis(1H-pyrazol-4-yl)-21,23-dihydroporphyrin has a molecular weight of 574.61 g/mol, XLogP of 6.22, 4 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(1H-pyrazol-4-yl)-21,23-dihydroporphyrin is sourced from PubChem (CID 141422818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).