2,3,5,7,8,10,12,13-octamethylporphyrin

C28H28N4 — CID 70296448

IUPAC2,3,5,7,8,10,12,13-octamethylporphyrin
SMILESCC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C(/C)C5=N/C(=C(/C)C1=N2)C(C)=C5C)C(C)=C4C)C=C3
InChIInChI=1S/C28H28N4/c1-13-15(3)25-19(7)27-17(5)18(6)28(32-27)20(8)26-16(4)14(2)24(31-26)12-22-10-9-21(29-22)11-23(13)30-25/h9-12H,1-8H3/b21-11-,22-12-,23-11-,24-12-,25-19-,26-20-,27-19-,28-20-
InChIKeyYGKPNUFCTFZDEQ-AMIYFRQBSA-N
MW420.56 g/mol
LogP6.70
Rot. Bonds

About 2,3,5,7,8,10,12,13-octamethylporphyrin

2,3,5,7,8,10,12,13-octamethylporphyrin (PubChem CID 70296448) has the molecular formula C28H28N4 and a molecular weight of 420.56 g/mol. Its IUPAC name is 2,3,5,7,8,10,12,13-octamethylporphyrin.

Molecular Properties

Compound Name2,3,5,7,8,10,12,13-octamethylporphyrin
PubChem CID70296448
Molecular FormulaC28H28N4
Molecular Weight420.56 g/mol
Exact Mass420.23
IUPAC Name2,3,5,7,8,10,12,13-octamethylporphyrin
SMILESCC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C(/C)C5=N/C(=C(/C)C1=N2)C(C)=C5C)C(C)=C4C)C=C3
InChIInChI=1S/C28H28N4/c1-13-15(3)25-19(7)27-17(5)18(6)28(32-27)20(8)26-16(4)14(2)24(31-26)12-22-10-9-21(29-22)11-23(13)30-25/h9-12H,1-8H3/b21-11-,22-12-,23-11-,24-12-,25-19-,26-20-,27-19-,28-20-
InChIKeyYGKPNUFCTFZDEQ-AMIYFRQBSA-N
XLogP6.70
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,7,8,10,12,13-octamethylporphyrin?
The IUPAC name of 2,3,5,7,8,10,12,13-octamethylporphyrin (CID 70296448) is 2,3,5,7,8,10,12,13-octamethylporphyrin.
What is the SMILES notation for 2,3,5,7,8,10,12,13-octamethylporphyrin?
The canonical SMILES for 2,3,5,7,8,10,12,13-octamethylporphyrin is CC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C(/C)C5=N/C(=C(/C)C1=N2)C(C)=C5C)C(C)=C4C)C=C3.
What is the InChIKey of 2,3,5,7,8,10,12,13-octamethylporphyrin?
The InChIKey is YGKPNUFCTFZDEQ-AMIYFRQBSA-N. The full InChI is InChI=1S/C28H28N4/c1-13-15(3)25-19(7)27-17(5)18(6)28(32-27)20(8)26-16(4)14(2)24(31-26)12-22-10-9-21(29-22)11-23(13)30-25/h9-12H,1-8H3/b21-11-,22-12-,23-11-,24-12-,25-19-,26-20-,27-19-,28-20-.
What are the key properties of 2,3,5,7,8,10,12,13-octamethylporphyrin?
2,3,5,7,8,10,12,13-octamethylporphyrin has a molecular weight of 420.56 g/mol, XLogP of 6.70, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,7,8,10,12,13-octamethylporphyrin is sourced from PubChem (CID 70296448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).