5,10,15,20-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-21,22-dihydroporphyrin tetrabromide

C68H54Br4N8 — CID 46232303

IUPAC5,10,15,20-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-21,22-dihydroporphyrin tetrabromide
SMILESC1=Cc2nc1c(-c1ccc(C[n+]3ccccc3)cc1)c1nc(c(-c3ccc(C[n+]4ccccc4)cc3)c3ccc([nH]3)c(-c3ccc(C[n+]4ccccc4)cc3)c3ccc([nH]3)c2-c2ccc(C[n+]3ccccc3)cc2)C=C1.[Br-].[Br-].[Br-].[Br-]
InChIInChI=1S/C68H54N8.4BrH/c1-5-37-73(38-6-1)45-49-13-21-53(22-14-49)65-57-29-31-59(69-57)66(54-23-15-50(16-24-54)46-74-39-7-2-8-40-74)61-33-35-63(71-61)68(56-27-19-52(20-28-56)48-76-43-11-4-12-44-76)64-36-34-62(72-64)67(60-32-30-58(65)70-60)55-25-17-51(18-26-55)47-75-41-9-3-10-42-75;;;;/h1-44,69-70H,45-48H2;4*1H/q+4;;;;/p-4/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-;;;;
InChIKeySCRFFORTSONSIW-DPSDDKCESA-J
MW1302.85 g/mol
LogP0.68
Rot. Bonds12

About 5,10,15,20-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-21,22-dihydroporphyrin tetrabromide

5,10,15,20-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-21,22-dihydroporphyrin tetrabromide (PubChem CID 46232303) has the molecular formula C68H54Br4N8 and a molecular weight of 1302.85 g/mol. Its IUPAC name is 5,10,15,20-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-21,22-dihydroporphyrin tetrabromide.

Molecular Properties

Compound Name5,10,15,20-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-21,22-dihydroporphyrin tetrabromide
PubChem CID46232303
Molecular FormulaC68H54Br4N8
Molecular Weight1302.85 g/mol
Exact Mass1298.12
IUPAC Name5,10,15,20-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-21,22-dihydroporphyrin tetrabromide
SMILESC1=Cc2nc1c(-c1ccc(C[n+]3ccccc3)cc1)c1nc(c(-c3ccc(C[n+]4ccccc4)cc3)c3ccc([nH]3)c(-c3ccc(C[n+]4ccccc4)cc3)c3ccc([nH]3)c2-c2ccc(C[n+]3ccccc3)cc2)C=C1.[Br-].[Br-].[Br-].[Br-]
InChIInChI=1S/C68H54N8.4BrH/c1-5-37-73(38-6-1)45-49-13-21-53(22-14-49)65-57-29-31-59(69-57)66(54-23-15-50(16-24-54)46-74-39-7-2-8-40-74)61-33-35-63(71-61)68(56-27-19-52(20-28-56)48-76-43-11-4-12-44-76)64-36-34-62(72-64)67(60-32-30-58(65)70-60)55-25-17-51(18-26-55)47-75-41-9-3-10-42-75;;;;/h1-44,69-70H,45-48H2;4*1H/q+4;;;;/p-4/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-;;;;
InChIKeySCRFFORTSONSIW-DPSDDKCESA-J
XLogP0.68
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001302.85
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-21,22-dihydroporphyrin tetrabromide?
The IUPAC name of 5,10,15,20-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-21,22-dihydroporphyrin tetrabromide (CID 46232303) is 5,10,15,20-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-21,22-dihydroporphyrin tetrabromide.
What is the SMILES notation for 5,10,15,20-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-21,22-dihydroporphyrin tetrabromide?
The canonical SMILES for 5,10,15,20-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-21,22-dihydroporphyrin tetrabromide is C1=Cc2nc1c(-c1ccc(C[n+]3ccccc3)cc1)c1nc(c(-c3ccc(C[n+]4ccccc4)cc3)c3ccc([nH]3)c(-c3ccc(C[n+]4ccccc4)cc3)c3ccc([nH]3)c2-c2ccc(C[n+]3ccccc3)cc2)C=C1.[Br-].[Br-].[Br-].[Br-].
What is the InChIKey of 5,10,15,20-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-21,22-dihydroporphyrin tetrabromide?
The InChIKey is SCRFFORTSONSIW-DPSDDKCESA-J. The full InChI is InChI=1S/C68H54N8.4BrH/c1-5-37-73(38-6-1)45-49-13-21-53(22-14-49)65-57-29-31-59(69-57)66(54-23-15-50(16-24-54)46-74-39-7-2-8-40-74)61-33-35-63(71-61)68(56-27-19-52(20-28-56)48-76-43-11-4-12-44-76)64-36-34-62(72-64)67(60-32-30-58(65)70-60)55-25-17-51(18-26-55)47-75-41-9-3-10-42-75;;;;/h1-44,69-70H,45-48H2;4*1H/q+4;;;;/p-4/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-;;;;.
What are the key properties of 5,10,15,20-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-21,22-dihydroporphyrin tetrabromide?
5,10,15,20-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-21,22-dihydroporphyrin tetrabromide has a molecular weight of 1302.85 g/mol, XLogP of 0.68, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis[4-(pyridin-1-ium-1-ylmethyl)phenyl]-21,22-dihydroporphyrin tetrabromide is sourced from PubChem (CID 46232303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).