2,3,5,7-tetrabutylporphyrin

C36H44N4 — CID 67852147

IUPAC2,3,5,7-tetrabutylporphyrin
SMILESCCCCC1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/CCCC)C1=N2)C(CCCC)=C5CCCC)C=C4)C=C3
InChIInChI=1S/C36H44N4/c1-5-9-13-25-21-30-23-28-18-17-26(37-28)22-27-19-20-29(38-27)24-34-31(14-10-6-2)32(15-11-7-3)36(40-34)33(16-12-8-4)35(25)39-30/h17-24H,5-16H2,1-4H3/b26-22-,27-22-,28-23-,29-24-,30-23-,34-24-,35-33-,36-33-
InChIKeyGUSSITREVRKXDC-SEVULKBASA-N
MW532.78 g/mol
LogP9.82
Rot. Bonds12

About 2,3,5,7-tetrabutylporphyrin

2,3,5,7-tetrabutylporphyrin (PubChem CID 67852147) has the molecular formula C36H44N4 and a molecular weight of 532.78 g/mol. Its IUPAC name is 2,3,5,7-tetrabutylporphyrin.

Molecular Properties

Compound Name2,3,5,7-tetrabutylporphyrin
PubChem CID67852147
Molecular FormulaC36H44N4
Molecular Weight532.78 g/mol
Exact Mass532.36
IUPAC Name2,3,5,7-tetrabutylporphyrin
SMILESCCCCC1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/CCCC)C1=N2)C(CCCC)=C5CCCC)C=C4)C=C3
InChIInChI=1S/C36H44N4/c1-5-9-13-25-21-30-23-28-18-17-26(37-28)22-27-19-20-29(38-27)24-34-31(14-10-6-2)32(15-11-7-3)36(40-34)33(16-12-8-4)35(25)39-30/h17-24H,5-16H2,1-4H3/b26-22-,27-22-,28-23-,29-24-,30-23-,34-24-,35-33-,36-33-
InChIKeyGUSSITREVRKXDC-SEVULKBASA-N
XLogP9.82
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.78
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,7-tetrabutylporphyrin?
The IUPAC name of 2,3,5,7-tetrabutylporphyrin (CID 67852147) is 2,3,5,7-tetrabutylporphyrin.
What is the SMILES notation for 2,3,5,7-tetrabutylporphyrin?
The canonical SMILES for 2,3,5,7-tetrabutylporphyrin is CCCCC1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/CCCC)C1=N2)C(CCCC)=C5CCCC)C=C4)C=C3.
What is the InChIKey of 2,3,5,7-tetrabutylporphyrin?
The InChIKey is GUSSITREVRKXDC-SEVULKBASA-N. The full InChI is InChI=1S/C36H44N4/c1-5-9-13-25-21-30-23-28-18-17-26(37-28)22-27-19-20-29(38-27)24-34-31(14-10-6-2)32(15-11-7-3)36(40-34)33(16-12-8-4)35(25)39-30/h17-24H,5-16H2,1-4H3/b26-22-,27-22-,28-23-,29-24-,30-23-,34-24-,35-33-,36-33-.
What are the key properties of 2,3,5,7-tetrabutylporphyrin?
2,3,5,7-tetrabutylporphyrin has a molecular weight of 532.78 g/mol, XLogP of 9.82, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,7-tetrabutylporphyrin is sourced from PubChem (CID 67852147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).