5,15-bis[2-(4-methoxyphenyl)ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin

C56H46N4O2 — CID 53242543

IUPAC5,15-bis[2-(4-methoxyphenyl)ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
SMILESCOc1ccc(C#Cc2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(C#Cc4ccc(OC)cc4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C56H46N4O2/c1-33-29-35(3)53(36(4)30-33)55-49-25-21-45(57-49)43(19-13-39-9-15-41(61-7)16-10-39)47-23-27-51(59-47)56(54-37(5)31-34(2)32-38(54)6)52-28-24-48(60-52)44(46-22-26-50(55)58-46)20-14-40-11-17-42(62-8)18-12-40/h9-12,15-18,21-32,57,59H,1-8H3/b45-43-,46-44-,47-43-,48-44-,55-49+,55-50+,56-51+,56-52+
InChIKeyMJMPORPXFNRZGL-GEOGGBKXSA-N
MW807.01 g/mol
LogP12.66
Rot. Bonds4

About 5,15-bis[2-(4-methoxyphenyl)ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin

5,15-bis[2-(4-methoxyphenyl)ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin (PubChem CID 53242543) has the molecular formula C56H46N4O2 and a molecular weight of 807.01 g/mol. Its IUPAC name is 5,15-bis[2-(4-methoxyphenyl)ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name5,15-bis[2-(4-methoxyphenyl)ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
PubChem CID53242543
Molecular FormulaC56H46N4O2
Molecular Weight807.01 g/mol
Exact Mass806.36
IUPAC Name5,15-bis[2-(4-methoxyphenyl)ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
SMILESCOc1ccc(C#Cc2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(C#Cc4ccc(OC)cc4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C56H46N4O2/c1-33-29-35(3)53(36(4)30-33)55-49-25-21-45(57-49)43(19-13-39-9-15-41(61-7)16-10-39)47-23-27-51(59-47)56(54-37(5)31-34(2)32-38(54)6)52-28-24-48(60-52)44(46-22-26-50(55)58-46)20-14-40-11-17-42(62-8)18-12-40/h9-12,15-18,21-32,57,59H,1-8H3/b45-43-,46-44-,47-43-,48-44-,55-49+,55-50+,56-51+,56-52+
InChIKeyMJMPORPXFNRZGL-GEOGGBKXSA-N
XLogP12.66
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.01
LogP ≤ 512.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,15-bis[2-(4-methoxyphenyl)ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin?
The IUPAC name of 5,15-bis[2-(4-methoxyphenyl)ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin (CID 53242543) is 5,15-bis[2-(4-methoxyphenyl)ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 5,15-bis[2-(4-methoxyphenyl)ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin?
The canonical SMILES for 5,15-bis[2-(4-methoxyphenyl)ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin is COc1ccc(C#Cc2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(C#Cc4ccc(OC)cc4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc2C=C4)C=C3)cc1.
What is the InChIKey of 5,15-bis[2-(4-methoxyphenyl)ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin?
The InChIKey is MJMPORPXFNRZGL-GEOGGBKXSA-N. The full InChI is InChI=1S/C56H46N4O2/c1-33-29-35(3)53(36(4)30-33)55-49-25-21-45(57-49)43(19-13-39-9-15-41(61-7)16-10-39)47-23-27-51(59-47)56(54-37(5)31-34(2)32-38(54)6)52-28-24-48(60-52)44(46-22-26-50(55)58-46)20-14-40-11-17-42(62-8)18-12-40/h9-12,15-18,21-32,57,59H,1-8H3/b45-43-,46-44-,47-43-,48-44-,55-49+,55-50+,56-51+,56-52+.
What are the key properties of 5,15-bis[2-(4-methoxyphenyl)ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin?
5,15-bis[2-(4-methoxyphenyl)ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin has a molecular weight of 807.01 g/mol, XLogP of 12.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis[2-(4-methoxyphenyl)ethynyl]-10,20-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 53242543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).