5,10,15,20-tetrakis(4-imidazol-1-ylphenyl)-21,23-dihydroporphyrin

C56H38N12 — CID 136881080

IUPAC5,10,15,20-tetrakis(4-imidazol-1-ylphenyl)-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1ccc(-n3ccnc3)cc1)c1ccc([nH]1)c(-c1ccc(-n3ccnc3)cc1)c1nc(c(-c3ccc(-n4ccnc4)cc3)c3ccc([nH]3)c2-c2ccc(-n3ccnc3)cc2)C=C1
InChIInChI=1S/C56H38N12/c1-9-41(65-29-25-57-33-65)10-2-37(1)53-45-17-19-47(61-45)54(38-3-11-42(12-4-38)66-30-26-58-34-66)49-21-23-51(63-49)56(40-7-15-44(16-8-40)68-32-28-60-36-68)52-24-22-50(64-52)55(48-20-18-46(53)62-48)39-5-13-43(14-6-39)67-31-27-59-35-67/h1-36,61,64H/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-
InChIKeyYSEHAJSQGBWKME-YFLSTINXSA-N
MW879.00 g/mol
LogP12.07
Rot. Bonds8

About 5,10,15,20-tetrakis(4-imidazol-1-ylphenyl)-21,23-dihydroporphyrin

5,10,15,20-tetrakis(4-imidazol-1-ylphenyl)-21,23-dihydroporphyrin (PubChem CID 136881080) has the molecular formula C56H38N12 and a molecular weight of 879.00 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(4-imidazol-1-ylphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(4-imidazol-1-ylphenyl)-21,23-dihydroporphyrin
PubChem CID136881080
Molecular FormulaC56H38N12
Molecular Weight879.00 g/mol
Exact Mass878.33
IUPAC Name5,10,15,20-tetrakis(4-imidazol-1-ylphenyl)-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1ccc(-n3ccnc3)cc1)c1ccc([nH]1)c(-c1ccc(-n3ccnc3)cc1)c1nc(c(-c3ccc(-n4ccnc4)cc3)c3ccc([nH]3)c2-c2ccc(-n3ccnc3)cc2)C=C1
InChIInChI=1S/C56H38N12/c1-9-41(65-29-25-57-33-65)10-2-37(1)53-45-17-19-47(61-45)54(38-3-11-42(12-4-38)66-30-26-58-34-66)49-21-23-51(63-49)56(40-7-15-44(16-8-40)68-32-28-60-36-68)52-24-22-50(64-52)55(48-20-18-46(53)62-48)39-5-13-43(14-6-39)67-31-27-59-35-67/h1-36,61,64H/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-
InChIKeyYSEHAJSQGBWKME-YFLSTINXSA-N
XLogP12.07
TPSA128.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.00
LogP ≤ 512.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(4-imidazol-1-ylphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(4-imidazol-1-ylphenyl)-21,23-dihydroporphyrin (CID 136881080) is 5,10,15,20-tetrakis(4-imidazol-1-ylphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(4-imidazol-1-ylphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(4-imidazol-1-ylphenyl)-21,23-dihydroporphyrin is C1=Cc2nc1c(-c1ccc(-n3ccnc3)cc1)c1ccc([nH]1)c(-c1ccc(-n3ccnc3)cc1)c1nc(c(-c3ccc(-n4ccnc4)cc3)c3ccc([nH]3)c2-c2ccc(-n3ccnc3)cc2)C=C1.
What is the InChIKey of 5,10,15,20-tetrakis(4-imidazol-1-ylphenyl)-21,23-dihydroporphyrin?
The InChIKey is YSEHAJSQGBWKME-YFLSTINXSA-N. The full InChI is InChI=1S/C56H38N12/c1-9-41(65-29-25-57-33-65)10-2-37(1)53-45-17-19-47(61-45)54(38-3-11-42(12-4-38)66-30-26-58-34-66)49-21-23-51(63-49)56(40-7-15-44(16-8-40)68-32-28-60-36-68)52-24-22-50(64-52)55(48-20-18-46(53)62-48)39-5-13-43(14-6-39)67-31-27-59-35-67/h1-36,61,64H/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-imidazol-1-ylphenyl)-21,23-dihydroporphyrin?
5,10,15,20-tetrakis(4-imidazol-1-ylphenyl)-21,23-dihydroporphyrin has a molecular weight of 879.00 g/mol, XLogP of 12.07, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(4-imidazol-1-ylphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136881080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).