acetic acid;5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin

C42H30N8O2 — CID 135956863

IUPACacetic acid;5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1ccncc1)c1ccc([nH]1)c(-c1ccncc1)c1nc(c(-c3ccncc3)c3ccc([nH]3)c2-c2ccncc2)C=C1.CC(=O)O
InChIInChI=1S/C40H26N8.C2H4O2/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25;1-2(3)4/h1-24,45,48H;1H3,(H,3,4)/b37-29-,37-31-,38-30-,38-32-,39-33-,39-35-,40-34-,40-36-;
InChIKeyAJNIAWNVLQDXKJ-GFPSKMGBSA-N
MW678.76 g/mol
LogP8.99
Rot. Bonds4

About acetic acid;5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin

acetic acid;5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin (PubChem CID 135956863) has the molecular formula C42H30N8O2 and a molecular weight of 678.76 g/mol. Its IUPAC name is acetic acid;5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin.

Molecular Properties

Compound Nameacetic acid;5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin
PubChem CID135956863
Molecular FormulaC42H30N8O2
Molecular Weight678.76 g/mol
Exact Mass678.25
IUPAC Nameacetic acid;5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1ccncc1)c1ccc([nH]1)c(-c1ccncc1)c1nc(c(-c3ccncc3)c3ccc([nH]3)c2-c2ccncc2)C=C1.CC(=O)O
InChIInChI=1S/C40H26N8.C2H4O2/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25;1-2(3)4/h1-24,45,48H;1H3,(H,3,4)/b37-29-,37-31-,38-30-,38-32-,39-33-,39-35-,40-34-,40-36-;
InChIKeyAJNIAWNVLQDXKJ-GFPSKMGBSA-N
XLogP8.99
TPSA146.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.76
LogP ≤ 58.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5,10,15-triphenyl-20-pyridin-4-yl-21,23-dihydroporphyrin
CID 135403354
palladium(2+);tetrakis(5,10,20-tris(4-methylphenyl)-15-pyridin-4-yl-21,22-dihydroporphyrin)
CID 138402828
4-[10,15-dipyridin-4-yl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135474866
4-[10,20-dipyridin-4-yl-15-(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 10259639
5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 137274122
hydroperoxymethane;methane;5-phenyl-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin;tungsten
CID 176945350
(dimethyl-λ4-sulfanylidene)oxidanium;platinum(2+);5,10,15-tris(4-methylphenyl)-20-pyridin-4-yl-21,23-dihydroporphyrin
CID 135454674
dichloroplatinum;methylsulfinylmethane;5,10,20-tris(4-methylphenyl)-15-pyridin-4-yl-21,22-dihydroporphyrin
CID 15793969
methyl 4-[[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl]diazenyl]benzoate
CID 135545256
tetrakis(1-phenyl-4-propan-2-ylbenzene);ruthenium;5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin;octachloride
CID 135955737
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
5-(4-ethenylphenyl)-10,20-bis(4-methylphenyl)-15-pyridin-4-yl-21,23-dihydroporphyrin
CID 135467968

Frequently Asked Questions

What is the IUPAC name of acetic acid;5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin?
The IUPAC name of acetic acid;5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin (CID 135956863) is acetic acid;5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin.
What is the SMILES notation for acetic acid;5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin?
The canonical SMILES for acetic acid;5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin is C1=Cc2nc1c(-c1ccncc1)c1ccc([nH]1)c(-c1ccncc1)c1nc(c(-c3ccncc3)c3ccc([nH]3)c2-c2ccncc2)C=C1.CC(=O)O.
What is the InChIKey of acetic acid;5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin?
The InChIKey is AJNIAWNVLQDXKJ-GFPSKMGBSA-N. The full InChI is InChI=1S/C40H26N8.C2H4O2/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25;1-2(3)4/h1-24,45,48H;1H3,(H,3,4)/b37-29-,37-31-,38-30-,38-32-,39-33-,39-35-,40-34-,40-36-;.
What are the key properties of acetic acid;5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin?
acetic acid;5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin has a molecular weight of 678.76 g/mol, XLogP of 8.99, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin is sourced from PubChem (CID 135956863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).