2,3,7,8,12,13,17,18-octaethylporphyrin

C36H44N4 — CID 519828

IUPAC2,3,7,8,12,13,17,18-octaethylporphyrin
SMILESCCC1=C(CC)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(CC)=C5CC)C(CC)=C4CC)C(CC)=C3CC
InChIInChI=1S/C36H44N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30/h17-20H,9-16H2,1-8H3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-
InChIKeyIOHGVYCKSQNOFK-MUZKIALCSA-N
MW532.78 g/mol
LogP9.82
Rot. Bonds8

About 2,3,7,8,12,13,17,18-octaethylporphyrin

2,3,7,8,12,13,17,18-octaethylporphyrin (PubChem CID 519828) has the molecular formula C36H44N4 and a molecular weight of 532.78 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octaethylporphyrin.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octaethylporphyrin
PubChem CID519828
Molecular FormulaC36H44N4
Molecular Weight532.78 g/mol
Exact Mass532.36
IUPAC Name2,3,7,8,12,13,17,18-octaethylporphyrin
SMILESCCC1=C(CC)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(CC)=C5CC)C(CC)=C4CC)C(CC)=C3CC
InChIInChI=1S/C36H44N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30/h17-20H,9-16H2,1-8H3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-
InChIKeyIOHGVYCKSQNOFK-MUZKIALCSA-N
XLogP9.82
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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 2,3,7,8,12,13,17,18-octaethylporphyrin?
The IUPAC name of 2,3,7,8,12,13,17,18-octaethylporphyrin (CID 519828) is 2,3,7,8,12,13,17,18-octaethylporphyrin.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octaethylporphyrin?
The canonical SMILES for 2,3,7,8,12,13,17,18-octaethylporphyrin is CCC1=C(CC)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(CC)=C5CC)C(CC)=C4CC)C(CC)=C3CC.
What is the InChIKey of 2,3,7,8,12,13,17,18-octaethylporphyrin?
The InChIKey is IOHGVYCKSQNOFK-MUZKIALCSA-N. The full InChI is InChI=1S/C36H44N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30/h17-20H,9-16H2,1-8H3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-.
What are the key properties of 2,3,7,8,12,13,17,18-octaethylporphyrin?
2,3,7,8,12,13,17,18-octaethylporphyrin has a molecular weight of 532.78 g/mol, XLogP of 9.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8,12,13,17,18-octaethylporphyrin is sourced from PubChem (CID 519828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).