2,3,5,7-tetrapentylporphyrin

C40H52N4 — CID 70036951

IUPAC2,3,5,7-tetrapentylporphyrin
SMILESCCCCCC1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/CCCCC)C1=N2)C(CCCCC)=C5CCCCC)C=C4)C=C3
InChIInChI=1S/C40H52N4/c1-5-9-13-17-29-25-34-27-32-22-21-30(41-32)26-31-23-24-33(42-31)28-38-35(18-14-10-6-2)36(19-15-11-7-3)40(44-38)37(39(29)43-34)20-16-12-8-4/h21-28H,5-20H2,1-4H3/b30-26-,31-26-,32-27-,33-28-,34-27-,38-28-,39-37-,40-37-
InChIKeyJWOQHEPSLPQIHA-ZMXAJRBXSA-N
MW588.88 g/mol
LogP11.38
Rot. Bonds16

About 2,3,5,7-tetrapentylporphyrin

2,3,5,7-tetrapentylporphyrin (PubChem CID 70036951) has the molecular formula C40H52N4 and a molecular weight of 588.88 g/mol. Its IUPAC name is 2,3,5,7-tetrapentylporphyrin.

Molecular Properties

Compound Name2,3,5,7-tetrapentylporphyrin
PubChem CID70036951
Molecular FormulaC40H52N4
Molecular Weight588.88 g/mol
Exact Mass588.42
IUPAC Name2,3,5,7-tetrapentylporphyrin
SMILESCCCCCC1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/CCCCC)C1=N2)C(CCCCC)=C5CCCCC)C=C4)C=C3
InChIInChI=1S/C40H52N4/c1-5-9-13-17-29-25-34-27-32-22-21-30(41-32)26-31-23-24-33(42-31)28-38-35(18-14-10-6-2)36(19-15-11-7-3)40(44-38)37(39(29)43-34)20-16-12-8-4/h21-28H,5-20H2,1-4H3/b30-26-,31-26-,32-27-,33-28-,34-27-,38-28-,39-37-,40-37-
InChIKeyJWOQHEPSLPQIHA-ZMXAJRBXSA-N
XLogP11.38
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.88
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,3,5,7-tetrapentylporphyrin?
The IUPAC name of 2,3,5,7-tetrapentylporphyrin (CID 70036951) is 2,3,5,7-tetrapentylporphyrin.
What is the SMILES notation for 2,3,5,7-tetrapentylporphyrin?
The canonical SMILES for 2,3,5,7-tetrapentylporphyrin is CCCCCC1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/CCCCC)C1=N2)C(CCCCC)=C5CCCCC)C=C4)C=C3.
What is the InChIKey of 2,3,5,7-tetrapentylporphyrin?
The InChIKey is JWOQHEPSLPQIHA-ZMXAJRBXSA-N. The full InChI is InChI=1S/C40H52N4/c1-5-9-13-17-29-25-34-27-32-22-21-30(41-32)26-31-23-24-33(42-31)28-38-35(18-14-10-6-2)36(19-15-11-7-3)40(44-38)37(39(29)43-34)20-16-12-8-4/h21-28H,5-20H2,1-4H3/b30-26-,31-26-,32-27-,33-28-,34-27-,38-28-,39-37-,40-37-.
What are the key properties of 2,3,5,7-tetrapentylporphyrin?
2,3,5,7-tetrapentylporphyrin has a molecular weight of 588.88 g/mol, XLogP of 11.38, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,7-tetrapentylporphyrin is sourced from PubChem (CID 70036951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).