5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolo[1,2-a]quinoxalin-4-yl-21,23-dihydroporphyrin

C59H44N6O4 — CID 137254218

IUPAC5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolo[1,2-a]quinoxalin-4-yl-21,23-dihydroporphyrin
SMILESCOc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[nH]5)C=C4c2nc4ccccc4n4cccc24)C=C3)cc1
InChIInChI=1S/C59H44N6O4/c1-66-39-19-11-35(12-20-39)54-45-27-28-46(60-45)55(36-13-21-40(67-2)22-14-36)48-31-32-50(62-48)57(38-17-25-42(69-4)26-18-38)59-43(58-53-10-7-33-65(53)52-9-6-5-8-44(52)63-58)34-51(64-59)56(49-30-29-47(54)61-49)37-15-23-41(68-3)24-16-37/h5-34,61-62H,1-4H3/b54-45-,54-47-,55-46-,55-48-,56-49-,56-51-,57-50-,59-57-
InChIKeyAXHUDNZZHVVNSS-DQUZNZRESA-N
MW901.04 g/mol
LogP13.58
Rot. Bonds9

About 5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolo[1,2-a]quinoxalin-4-yl-21,23-dihydroporphyrin

5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolo[1,2-a]quinoxalin-4-yl-21,23-dihydroporphyrin (PubChem CID 137254218) has the molecular formula C59H44N6O4 and a molecular weight of 901.04 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolo[1,2-a]quinoxalin-4-yl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolo[1,2-a]quinoxalin-4-yl-21,23-dihydroporphyrin
PubChem CID137254218
Molecular FormulaC59H44N6O4
Molecular Weight901.04 g/mol
Exact Mass900.34
IUPAC Name5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolo[1,2-a]quinoxalin-4-yl-21,23-dihydroporphyrin
SMILESCOc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[nH]5)C=C4c2nc4ccccc4n4cccc24)C=C3)cc1
InChIInChI=1S/C59H44N6O4/c1-66-39-19-11-35(12-20-39)54-45-27-28-46(60-45)55(36-13-21-40(67-2)22-14-36)48-31-32-50(62-48)57(38-17-25-42(69-4)26-18-38)59-43(58-53-10-7-33-65(53)52-9-6-5-8-44(52)63-58)34-51(64-59)56(49-30-29-47(54)61-49)37-15-23-41(68-3)24-16-37/h5-34,61-62H,1-4H3/b54-45-,54-47-,55-46-,55-48-,56-49-,56-51-,57-50-,59-57-
InChIKeyAXHUDNZZHVVNSS-DQUZNZRESA-N
XLogP13.58
TPSA111.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.04
LogP ≤ 513.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolo[1,2-a]quinoxalin-4-yl-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolo[1,2-a]quinoxalin-4-yl-21,23-dihydroporphyrin (CID 137254218) is 5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolo[1,2-a]quinoxalin-4-yl-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolo[1,2-a]quinoxalin-4-yl-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolo[1,2-a]quinoxalin-4-yl-21,23-dihydroporphyrin is COc1ccc(-c2c3nc(c(-c4ccc(OC)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(OC)cc5)c5ccc2[nH]5)C=C4c2nc4ccccc4n4cccc24)C=C3)cc1.
What is the InChIKey of 5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolo[1,2-a]quinoxalin-4-yl-21,23-dihydroporphyrin?
The InChIKey is AXHUDNZZHVVNSS-DQUZNZRESA-N. The full InChI is InChI=1S/C59H44N6O4/c1-66-39-19-11-35(12-20-39)54-45-27-28-46(60-45)55(36-13-21-40(67-2)22-14-36)48-31-32-50(62-48)57(38-17-25-42(69-4)26-18-38)59-43(58-53-10-7-33-65(53)52-9-6-5-8-44(52)63-58)34-51(64-59)56(49-30-29-47(54)61-49)37-15-23-41(68-3)24-16-37/h5-34,61-62H,1-4H3/b54-45-,54-47-,55-46-,55-48-,56-49-,56-51-,57-50-,59-57-.
What are the key properties of 5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolo[1,2-a]quinoxalin-4-yl-21,23-dihydroporphyrin?
5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolo[1,2-a]quinoxalin-4-yl-21,23-dihydroporphyrin has a molecular weight of 901.04 g/mol, XLogP of 13.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(4-methoxyphenyl)-7-pyrrolo[1,2-a]quinoxalin-4-yl-21,23-dihydroporphyrin is sourced from PubChem (CID 137254218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).