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

C48H36N4O — CID 174680412

IUPAC2-butoxy-3,5,10,15-tetraphenylporphyrin
SMILESCCCCOC1=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/C48H36N4O/c1-2-3-30-53-48-42-31-36-24-25-37(49-36)43(32-16-8-4-9-17-32)38-26-27-39(50-38)44(33-18-10-5-11-19-33)40-28-29-41(51-40)45(34-20-12-6-13-21-34)47(52-42)46(48)35-22-14-7-15-23-35/h4-29,31H,2-3,30H2,1H3/b36-31-,42-31-,43-37-,43-38-,44-39-,44-40-,45-41-,47-45-
InChIKeyGFZLFMQYHXXNCD-FLTKUVBLSA-N
MW684.84 g/mol
LogP10.83
Rot. Bonds8

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

2-butoxy-3,5,10,15-tetraphenylporphyrin (PubChem CID 174680412) has the molecular formula C48H36N4O and a molecular weight of 684.84 g/mol. Its IUPAC name is 2-butoxy-3,5,10,15-tetraphenylporphyrin.

Molecular Properties

Compound Name2-butoxy-3,5,10,15-tetraphenylporphyrin
PubChem CID174680412
Molecular FormulaC48H36N4O
Molecular Weight684.84 g/mol
Exact Mass684.29
IUPAC Name2-butoxy-3,5,10,15-tetraphenylporphyrin
SMILESCCCCOC1=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/C48H36N4O/c1-2-3-30-53-48-42-31-36-24-25-37(49-36)43(32-16-8-4-9-17-32)38-26-27-39(50-38)44(33-18-10-5-11-19-33)40-28-29-41(51-40)45(34-20-12-6-13-21-34)47(52-42)46(48)35-22-14-7-15-23-35/h4-29,31H,2-3,30H2,1H3/b36-31-,42-31-,43-37-,43-38-,44-39-,44-40-,45-41-,47-45-
InChIKeyGFZLFMQYHXXNCD-FLTKUVBLSA-N
XLogP10.83
TPSA58.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.84
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-butoxy-3,5,10,15-tetraphenylporphyrin with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-3,5,10,15-tetraphenylporphyrin?
The IUPAC name of 2-butoxy-3,5,10,15-tetraphenylporphyrin (CID 174680412) is 2-butoxy-3,5,10,15-tetraphenylporphyrin.
What is the SMILES notation for 2-butoxy-3,5,10,15-tetraphenylporphyrin?
The canonical SMILES for 2-butoxy-3,5,10,15-tetraphenylporphyrin is CCCCOC1=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-butoxy-3,5,10,15-tetraphenylporphyrin?
The InChIKey is GFZLFMQYHXXNCD-FLTKUVBLSA-N. The full InChI is InChI=1S/C48H36N4O/c1-2-3-30-53-48-42-31-36-24-25-37(49-36)43(32-16-8-4-9-17-32)38-26-27-39(50-38)44(33-18-10-5-11-19-33)40-28-29-41(51-40)45(34-20-12-6-13-21-34)47(52-42)46(48)35-22-14-7-15-23-35/h4-29,31H,2-3,30H2,1H3/b36-31-,42-31-,43-37-,43-38-,44-39-,44-40-,45-41-,47-45-.
What are the key properties of 2-butoxy-3,5,10,15-tetraphenylporphyrin?
2-butoxy-3,5,10,15-tetraphenylporphyrin has a molecular weight of 684.84 g/mol, XLogP of 10.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3,5,10,15-tetraphenylporphyrin is sourced from PubChem (CID 174680412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).