2,3,5,7-tetrahexylporphyrin

C44H60N4 — CID 66685160

IUPAC2,3,5,7-tetrahexylporphyrin
SMILESCCCCCCC1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/CCCCCC)C1=N2)C(CCCCCC)=C5CCCCCC)C=C4)C=C3
InChIInChI=1S/C44H60N4/c1-5-9-13-17-21-33-29-38-31-36-26-25-34(45-36)30-35-27-28-37(46-35)32-42-39(22-18-14-10-6-2)40(23-19-15-11-7-3)44(48-42)41(43(33)47-38)24-20-16-12-8-4/h25-32H,5-24H2,1-4H3/b34-30-,35-30-,36-31-,37-32-,38-31-,42-32-,43-41-,44-41-
InChIKeyZFOXIDPEFOYAPO-UKVZKTGQSA-N
MW644.99 g/mol
LogP12.94
Rot. Bonds20

About 2,3,5,7-tetrahexylporphyrin

2,3,5,7-tetrahexylporphyrin (PubChem CID 66685160) has the molecular formula C44H60N4 and a molecular weight of 644.99 g/mol. Its IUPAC name is 2,3,5,7-tetrahexylporphyrin.

Molecular Properties

Compound Name2,3,5,7-tetrahexylporphyrin
PubChem CID66685160
Molecular FormulaC44H60N4
Molecular Weight644.99 g/mol
Exact Mass644.48
IUPAC Name2,3,5,7-tetrahexylporphyrin
SMILESCCCCCCC1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/CCCCCC)C1=N2)C(CCCCCC)=C5CCCCCC)C=C4)C=C3
InChIInChI=1S/C44H60N4/c1-5-9-13-17-21-33-29-38-31-36-26-25-34(45-36)30-35-27-28-37(46-35)32-42-39(22-18-14-10-6-2)40(23-19-15-11-7-3)44(48-42)41(43(33)47-38)24-20-16-12-8-4/h25-32H,5-24H2,1-4H3/b34-30-,35-30-,36-31-,37-32-,38-31-,42-32-,43-41-,44-41-
InChIKeyZFOXIDPEFOYAPO-UKVZKTGQSA-N
XLogP12.94
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.99
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3,5,7-tetrahexylporphyrin 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 2,3,5,7-tetrahexylporphyrin?
The IUPAC name of 2,3,5,7-tetrahexylporphyrin (CID 66685160) is 2,3,5,7-tetrahexylporphyrin.
What is the SMILES notation for 2,3,5,7-tetrahexylporphyrin?
The canonical SMILES for 2,3,5,7-tetrahexylporphyrin is CCCCCCC1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/CCCCCC)C1=N2)C(CCCCCC)=C5CCCCCC)C=C4)C=C3.
What is the InChIKey of 2,3,5,7-tetrahexylporphyrin?
The InChIKey is ZFOXIDPEFOYAPO-UKVZKTGQSA-N. The full InChI is InChI=1S/C44H60N4/c1-5-9-13-17-21-33-29-38-31-36-26-25-34(45-36)30-35-27-28-37(46-35)32-42-39(22-18-14-10-6-2)40(23-19-15-11-7-3)44(48-42)41(43(33)47-38)24-20-16-12-8-4/h25-32H,5-24H2,1-4H3/b34-30-,35-30-,36-31-,37-32-,38-31-,42-32-,43-41-,44-41-.
What are the key properties of 2,3,5,7-tetrahexylporphyrin?
2,3,5,7-tetrahexylporphyrin has a molecular weight of 644.99 g/mol, XLogP of 12.94, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,7-tetrahexylporphyrin is sourced from PubChem (CID 66685160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).