2,3,5,7-tetraoctylporphyrin

C52H76N4 — CID 67852232

IUPAC2,3,5,7-tetraoctylporphyrin
SMILESCCCCCCCCC1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/CCCCCCCC)C1=N2)C(CCCCCCCC)=C5CCCCCCCC)C=C4)C=C3
InChIInChI=1S/C52H76N4/c1-5-9-13-17-21-25-29-41-37-46-39-44-34-33-42(53-44)38-43-35-36-45(54-43)40-50-47(30-26-22-18-14-10-6-2)48(31-27-23-19-15-11-7-3)52(56-50)49(51(41)55-46)32-28-24-20-16-12-8-4/h33-40H,5-32H2,1-4H3/b42-38-,43-38-,44-39-,45-40-,46-39-,50-40-,51-49-,52-49-
InChIKeySHJXJTMKQNHDFZ-BTDVWDRASA-N
MW757.21 g/mol
LogP16.06
Rot. Bonds28

About 2,3,5,7-tetraoctylporphyrin

2,3,5,7-tetraoctylporphyrin (PubChem CID 67852232) has the molecular formula C52H76N4 and a molecular weight of 757.21 g/mol. Its IUPAC name is 2,3,5,7-tetraoctylporphyrin.

Molecular Properties

Compound Name2,3,5,7-tetraoctylporphyrin
PubChem CID67852232
Molecular FormulaC52H76N4
Molecular Weight757.21 g/mol
Exact Mass756.61
IUPAC Name2,3,5,7-tetraoctylporphyrin
SMILESCCCCCCCCC1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/CCCCCCCC)C1=N2)C(CCCCCCCC)=C5CCCCCCCC)C=C4)C=C3
InChIInChI=1S/C52H76N4/c1-5-9-13-17-21-25-29-41-37-46-39-44-34-33-42(53-44)38-43-35-36-45(54-43)40-50-47(30-26-22-18-14-10-6-2)48(31-27-23-19-15-11-7-3)52(56-50)49(51(41)55-46)32-28-24-20-16-12-8-4/h33-40H,5-32H2,1-4H3/b42-38-,43-38-,44-39-,45-40-,46-39-,50-40-,51-49-,52-49-
InChIKeySHJXJTMKQNHDFZ-BTDVWDRASA-N
XLogP16.06
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.21
LogP ≤ 516.06
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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Related Compounds

9,10,19,20-Tetra-n-propylporphycene
CID 129711166
10,15-Di(heptadecyl)-2,21-dihydroporphyrin
CID 136264343
CID 519828
CID 519828
2,3,5,7,8,10,12,13-Octaethyl-15-fluoroporphyrin
CID 67705172
2,3,5,7-Tetrakis(1,1,2,2,3,3,3-heptafluoropropyl)porphyrin
CID 87857516
Diethylindoloindole
CID 129682394
2,8,12,18-Tetraethyl-3,7,13,17-tetramethylporphyrin
CID 5380079
2,7,12,17-Tetraethyl-3,8,13,18-tetramethylporphyrin
CID 5380089
2,7,12,18-Tetraethyl-3,8,13,17-tetramethylporphyrin
CID 5463301
4,5,9,10,14,15,19,20-Octaethyl-24,25-diazahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaene
CID 58654979
4-Tert-butyl-5,9,10,14,15,19,20-heptamethyl-21,23-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene
CID 59360004
2,3,5,7,8,10,12,13-Octaethylporphyrin
CID 66586408

Frequently Asked Questions

What is the IUPAC name of 2,3,5,7-tetraoctylporphyrin?
The IUPAC name of 2,3,5,7-tetraoctylporphyrin (CID 67852232) is 2,3,5,7-tetraoctylporphyrin.
What is the SMILES notation for 2,3,5,7-tetraoctylporphyrin?
The canonical SMILES for 2,3,5,7-tetraoctylporphyrin is CCCCCCCCC1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/CCCCCCCC)C1=N2)C(CCCCCCCC)=C5CCCCCCCC)C=C4)C=C3.
What is the InChIKey of 2,3,5,7-tetraoctylporphyrin?
The InChIKey is SHJXJTMKQNHDFZ-BTDVWDRASA-N. The full InChI is InChI=1S/C52H76N4/c1-5-9-13-17-21-25-29-41-37-46-39-44-34-33-42(53-44)38-43-35-36-45(54-43)40-50-47(30-26-22-18-14-10-6-2)48(31-27-23-19-15-11-7-3)52(56-50)49(51(41)55-46)32-28-24-20-16-12-8-4/h33-40H,5-32H2,1-4H3/b42-38-,43-38-,44-39-,45-40-,46-39-,50-40-,51-49-,52-49-.
What are the key properties of 2,3,5,7-tetraoctylporphyrin?
2,3,5,7-tetraoctylporphyrin has a molecular weight of 757.21 g/mol, XLogP of 16.06, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,7-tetraoctylporphyrin is sourced from PubChem (CID 67852232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).