2-pentoxy-3,5,10,15-tetraphenylporphyrin

C49H38N4O — CID 174680377

IUPAC2-pentoxy-3,5,10,15-tetraphenylporphyrin
SMILESCCCCCOC1=C(c2ccccc2)/C2=C(\c3ccccc3)C3=N/C(=C(/c4ccccc4)C4=N/C(=C(/c5ccccc5)C5=N/C(=C\C1=N2)C=C5)C=C4)C=C3
InChIInChI=1S/C49H38N4O/c1-2-3-16-31-54-49-43-32-37-25-26-38(50-37)44(33-17-8-4-9-18-33)39-27-28-40(51-39)45(34-19-10-5-11-20-34)41-29-30-42(52-41)46(35-21-12-6-13-22-35)48(53-43)47(49)36-23-14-7-15-24-36/h4-15,17-30,32H,2-3,16,31H2,1H3/b37-32-,43-32-,44-38-,44-39-,45-40-,45-41-,46-42-,48-46-
InChIKeyHLXXUNXYIDACAS-XKOMPDDBSA-N
MW698.87 g/mol
LogP11.22
Rot. Bonds9

About 2-pentoxy-3,5,10,15-tetraphenylporphyrin

2-pentoxy-3,5,10,15-tetraphenylporphyrin (PubChem CID 174680377) has the molecular formula C49H38N4O and a molecular weight of 698.87 g/mol. Its IUPAC name is 2-pentoxy-3,5,10,15-tetraphenylporphyrin.

Molecular Properties

Compound Name2-pentoxy-3,5,10,15-tetraphenylporphyrin
PubChem CID174680377
Molecular FormulaC49H38N4O
Molecular Weight698.87 g/mol
Exact Mass698.30
IUPAC Name2-pentoxy-3,5,10,15-tetraphenylporphyrin
SMILESCCCCCOC1=C(c2ccccc2)/C2=C(\c3ccccc3)C3=N/C(=C(/c4ccccc4)C4=N/C(=C(/c5ccccc5)C5=N/C(=C\C1=N2)C=C5)C=C4)C=C3
InChIInChI=1S/C49H38N4O/c1-2-3-16-31-54-49-43-32-37-25-26-38(50-37)44(33-17-8-4-9-18-33)39-27-28-40(51-39)45(34-19-10-5-11-20-34)41-29-30-42(52-41)46(35-21-12-6-13-22-35)48(53-43)47(49)36-23-14-7-15-24-36/h4-15,17-30,32H,2-3,16,31H2,1H3/b37-32-,43-32-,44-38-,44-39-,45-40-,45-41-,46-42-,48-46-
InChIKeyHLXXUNXYIDACAS-XKOMPDDBSA-N
XLogP11.22
TPSA58.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pentoxy-3,5,10,15-tetraphenylporphyrin?
The IUPAC name of 2-pentoxy-3,5,10,15-tetraphenylporphyrin (CID 174680377) is 2-pentoxy-3,5,10,15-tetraphenylporphyrin.
What is the SMILES notation for 2-pentoxy-3,5,10,15-tetraphenylporphyrin?
The canonical SMILES for 2-pentoxy-3,5,10,15-tetraphenylporphyrin is CCCCCOC1=C(c2ccccc2)/C2=C(\c3ccccc3)C3=N/C(=C(/c4ccccc4)C4=N/C(=C(/c5ccccc5)C5=N/C(=C\C1=N2)C=C5)C=C4)C=C3.
What is the InChIKey of 2-pentoxy-3,5,10,15-tetraphenylporphyrin?
The InChIKey is HLXXUNXYIDACAS-XKOMPDDBSA-N. The full InChI is InChI=1S/C49H38N4O/c1-2-3-16-31-54-49-43-32-37-25-26-38(50-37)44(33-17-8-4-9-18-33)39-27-28-40(51-39)45(34-19-10-5-11-20-34)41-29-30-42(52-41)46(35-21-12-6-13-22-35)48(53-43)47(49)36-23-14-7-15-24-36/h4-15,17-30,32H,2-3,16,31H2,1H3/b37-32-,43-32-,44-38-,44-39-,45-40-,45-41-,46-42-,48-46-.
What are the key properties of 2-pentoxy-3,5,10,15-tetraphenylporphyrin?
2-pentoxy-3,5,10,15-tetraphenylporphyrin has a molecular weight of 698.87 g/mol, XLogP of 11.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentoxy-3,5,10,15-tetraphenylporphyrin is sourced from PubChem (CID 174680377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).