2,3,5,7-tetramethoxy-8,10,12,13-tetraphenylporphyrin

C48H36N4O4 — CID 175597526

IUPAC2,3,5,7-tetramethoxy-8,10,12,13-tetraphenylporphyrin
SMILESCOC1=C(OC)/C2=C/C3=N/C(=C\C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/OC)C1=N2)C(OC)=C5c1ccccc1)C(c1ccccc1)=C4c1ccccc1)C=C3
InChIInChI=1S/C48H36N4O4/c1-53-45-36-28-34-26-25-33(49-34)27-35-37(29-17-9-5-10-18-29)38(30-19-11-6-12-20-30)41(50-35)39(31-21-13-7-14-22-31)42-40(32-23-15-8-16-24-32)46(54-2)43(52-42)47(55-3)44(51-36)48(45)56-4/h5-28H,1-4H3/b33-27-,34-28-,35-27-,36-28-,41-39-,42-39-,47-43+,47-44+
InChIKeyXRNOADHABAXWCW-ZYDCHEEPSA-N
MW732.84 g/mol
LogP9.58
Rot. Bonds8

About 2,3,5,7-tetramethoxy-8,10,12,13-tetraphenylporphyrin

2,3,5,7-tetramethoxy-8,10,12,13-tetraphenylporphyrin (PubChem CID 175597526) has the molecular formula C48H36N4O4 and a molecular weight of 732.84 g/mol. Its IUPAC name is 2,3,5,7-tetramethoxy-8,10,12,13-tetraphenylporphyrin.

Molecular Properties

Compound Name2,3,5,7-tetramethoxy-8,10,12,13-tetraphenylporphyrin
PubChem CID175597526
Molecular FormulaC48H36N4O4
Molecular Weight732.84 g/mol
Exact Mass732.27
IUPAC Name2,3,5,7-tetramethoxy-8,10,12,13-tetraphenylporphyrin
SMILESCOC1=C(OC)/C2=C/C3=N/C(=C\C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/OC)C1=N2)C(OC)=C5c1ccccc1)C(c1ccccc1)=C4c1ccccc1)C=C3
InChIInChI=1S/C48H36N4O4/c1-53-45-36-28-34-26-25-33(49-34)27-35-37(29-17-9-5-10-18-29)38(30-19-11-6-12-20-30)41(50-35)39(31-21-13-7-14-22-31)42-40(32-23-15-8-16-24-32)46(54-2)43(52-42)47(55-3)44(51-36)48(45)56-4/h5-28H,1-4H3/b33-27-,34-28-,35-27-,36-28-,41-39-,42-39-,47-43+,47-44+
InChIKeyXRNOADHABAXWCW-ZYDCHEEPSA-N
XLogP9.58
TPSA86.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.84
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,7-tetramethoxy-8,10,12,13-tetraphenylporphyrin?
The IUPAC name of 2,3,5,7-tetramethoxy-8,10,12,13-tetraphenylporphyrin (CID 175597526) is 2,3,5,7-tetramethoxy-8,10,12,13-tetraphenylporphyrin.
What is the SMILES notation for 2,3,5,7-tetramethoxy-8,10,12,13-tetraphenylporphyrin?
The canonical SMILES for 2,3,5,7-tetramethoxy-8,10,12,13-tetraphenylporphyrin is COC1=C(OC)/C2=C/C3=N/C(=C\C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/OC)C1=N2)C(OC)=C5c1ccccc1)C(c1ccccc1)=C4c1ccccc1)C=C3.
What is the InChIKey of 2,3,5,7-tetramethoxy-8,10,12,13-tetraphenylporphyrin?
The InChIKey is XRNOADHABAXWCW-ZYDCHEEPSA-N. The full InChI is InChI=1S/C48H36N4O4/c1-53-45-36-28-34-26-25-33(49-34)27-35-37(29-17-9-5-10-18-29)38(30-19-11-6-12-20-30)41(50-35)39(31-21-13-7-14-22-31)42-40(32-23-15-8-16-24-32)46(54-2)43(52-42)47(55-3)44(51-36)48(45)56-4/h5-28H,1-4H3/b33-27-,34-28-,35-27-,36-28-,41-39-,42-39-,47-43+,47-44+.
What are the key properties of 2,3,5,7-tetramethoxy-8,10,12,13-tetraphenylporphyrin?
2,3,5,7-tetramethoxy-8,10,12,13-tetraphenylporphyrin has a molecular weight of 732.84 g/mol, XLogP of 9.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,7-tetramethoxy-8,10,12,13-tetraphenylporphyrin is sourced from PubChem (CID 175597526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).