5,10,15,20-tetraphenyl-7-(4-pyridin-4-ylpyridin-1-ium-1-yl)-21,23-dihydroporphyrin perchlorate

C54H37ClN6O4 — CID 135450913

IUPAC5,10,15,20-tetraphenyl-7-(4-pyridin-4-ylpyridin-1-ium-1-yl)-21,23-dihydroporphyrin perchlorate
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C([n+]2ccc(-c3ccncc3)cc2)=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C54H36N6.ClHO4/c1-5-13-38(14-6-1)50-42-21-22-43(56-42)51(39-15-7-2-8-16-39)45-25-26-47(58-45)53(41-19-11-4-12-20-41)54-49(60-33-29-37(30-34-60)36-27-31-55-32-28-36)35-48(59-54)52(40-17-9-3-10-18-40)46-24-23-44(50)57-46;2-1(3,4)5/h1-35,55H;(H,2,3,4,5)/b50-42-,50-44-,51-43-,51-45-,52-46-,52-48-,53-47-,54-53-;
InChIKeyHDOBVVGKDZTKNS-KKJLQOAESA-N
MW869.38 g/mol
LogP7.79
Rot. Bonds6

About 5,10,15,20-tetraphenyl-7-(4-pyridin-4-ylpyridin-1-ium-1-yl)-21,23-dihydroporphyrin perchlorate

5,10,15,20-tetraphenyl-7-(4-pyridin-4-ylpyridin-1-ium-1-yl)-21,23-dihydroporphyrin perchlorate (PubChem CID 135450913) has the molecular formula C54H37ClN6O4 and a molecular weight of 869.38 g/mol. Its IUPAC name is 5,10,15,20-tetraphenyl-7-(4-pyridin-4-ylpyridin-1-ium-1-yl)-21,23-dihydroporphyrin perchlorate.

Molecular Properties

Compound Name5,10,15,20-tetraphenyl-7-(4-pyridin-4-ylpyridin-1-ium-1-yl)-21,23-dihydroporphyrin perchlorate
PubChem CID135450913
Molecular FormulaC54H37ClN6O4
Molecular Weight869.38 g/mol
Exact Mass868.26
IUPAC Name5,10,15,20-tetraphenyl-7-(4-pyridin-4-ylpyridin-1-ium-1-yl)-21,23-dihydroporphyrin perchlorate
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C([n+]2ccc(-c3ccncc3)cc2)=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C54H36N6.ClHO4/c1-5-13-38(14-6-1)50-42-21-22-43(56-42)51(39-15-7-2-8-16-39)45-25-26-47(58-45)53(41-19-11-4-12-20-41)54-49(60-33-29-37(30-34-60)36-27-31-55-32-28-36)35-48(59-54)52(40-17-9-3-10-18-40)46-24-23-44(50)57-46;2-1(3,4)5/h1-35,55H;(H,2,3,4,5)/b50-42-,50-44-,51-43-,51-45-,52-46-,52-48-,53-47-,54-53-;
InChIKeyHDOBVVGKDZTKNS-KKJLQOAESA-N
XLogP7.79
TPSA166.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.38
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5,10,15-triphenyl-20-pyridin-4-yl-21,23-dihydroporphyrin
CID 135403354
7-bromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 135414314
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
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
acetic acid;5,10,15,20-tetrapyridin-4-yl-21,23-dihydroporphyrin
CID 135956863
5,10-diphenyl-15,20-dithiophen-2-yl-21,22-dihydroporphyrin
CID 10371773
10,15,20-tris(1-methylpyridin-1-ium-4-yl)-5-pyridin-4-yl-21,22-dihydroporphyrin trihexafluorophosphate
CID 10920254
10,15,20-triphenyl-5-pyridin-3-yl-21,22-dihydroporphyrin
CID 10627615
20,21,22,23-tetrafluoro-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19(24),20,22-tridecaene
CID 135401516
boric acid;manganese;5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 158544247
5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 137274122

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetraphenyl-7-(4-pyridin-4-ylpyridin-1-ium-1-yl)-21,23-dihydroporphyrin perchlorate?
The IUPAC name of 5,10,15,20-tetraphenyl-7-(4-pyridin-4-ylpyridin-1-ium-1-yl)-21,23-dihydroporphyrin perchlorate (CID 135450913) is 5,10,15,20-tetraphenyl-7-(4-pyridin-4-ylpyridin-1-ium-1-yl)-21,23-dihydroporphyrin perchlorate.
What is the SMILES notation for 5,10,15,20-tetraphenyl-7-(4-pyridin-4-ylpyridin-1-ium-1-yl)-21,23-dihydroporphyrin perchlorate?
The canonical SMILES for 5,10,15,20-tetraphenyl-7-(4-pyridin-4-ylpyridin-1-ium-1-yl)-21,23-dihydroporphyrin perchlorate is C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C([n+]2ccc(-c3ccncc3)cc2)=C1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 5,10,15,20-tetraphenyl-7-(4-pyridin-4-ylpyridin-1-ium-1-yl)-21,23-dihydroporphyrin perchlorate?
The InChIKey is HDOBVVGKDZTKNS-KKJLQOAESA-N. The full InChI is InChI=1S/C54H36N6.ClHO4/c1-5-13-38(14-6-1)50-42-21-22-43(56-42)51(39-15-7-2-8-16-39)45-25-26-47(58-45)53(41-19-11-4-12-20-41)54-49(60-33-29-37(30-34-60)36-27-31-55-32-28-36)35-48(59-54)52(40-17-9-3-10-18-40)46-24-23-44(50)57-46;2-1(3,4)5/h1-35,55H;(H,2,3,4,5)/b50-42-,50-44-,51-43-,51-45-,52-46-,52-48-,53-47-,54-53-;.
What are the key properties of 5,10,15,20-tetraphenyl-7-(4-pyridin-4-ylpyridin-1-ium-1-yl)-21,23-dihydroporphyrin perchlorate?
5,10,15,20-tetraphenyl-7-(4-pyridin-4-ylpyridin-1-ium-1-yl)-21,23-dihydroporphyrin perchlorate has a molecular weight of 869.38 g/mol, XLogP of 7.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetraphenyl-7-(4-pyridin-4-ylpyridin-1-ium-1-yl)-21,23-dihydroporphyrin perchlorate is sourced from PubChem (CID 135450913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).