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

C28H28N4 — CID 23534201

IUPAC2,3,7,8,12,13,17,18-octamethylporphyrin
SMILESCC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(C)=C5C)C(C)=C4C)C(C)=C3C
InChIInChI=1S/C28H28N4/c1-13-14(2)22-10-24-17(5)18(6)26(31-24)12-28-20(8)19(7)27(32-28)11-25-16(4)15(3)23(30-25)9-21(13)29-22/h9-12H,1-8H3/b21-9-,22-10-,23-9-,24-10-,25-11-,26-12-,27-11-,28-12-
InChIKeyTWJBBHGCSRQHHY-UCLSOATESA-N
MW420.56 g/mol
LogP6.70
Rot. Bonds

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

2,3,7,8,12,13,17,18-octamethylporphyrin (PubChem CID 23534201) has the molecular formula C28H28N4 and a molecular weight of 420.56 g/mol. Its IUPAC name is 2,3,7,8,12,13,17,18-octamethylporphyrin.

Molecular Properties

Compound Name2,3,7,8,12,13,17,18-octamethylporphyrin
PubChem CID23534201
Molecular FormulaC28H28N4
Molecular Weight420.56 g/mol
Exact Mass420.23
IUPAC Name2,3,7,8,12,13,17,18-octamethylporphyrin
SMILESCC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(C)=C5C)C(C)=C4C)C(C)=C3C
InChIInChI=1S/C28H28N4/c1-13-14(2)22-10-24-17(5)18(6)26(31-24)12-28-20(8)19(7)27(32-28)11-25-16(4)15(3)23(30-25)9-21(13)29-22/h9-12H,1-8H3/b21-9-,22-10-,23-9-,24-10-,25-11-,26-12-,27-11-,28-12-
InChIKeyTWJBBHGCSRQHHY-UCLSOATESA-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 2,3,7,8,12,13,17,18-octamethylporphyrin?
The IUPAC name of 2,3,7,8,12,13,17,18-octamethylporphyrin (CID 23534201) is 2,3,7,8,12,13,17,18-octamethylporphyrin.
What is the SMILES notation for 2,3,7,8,12,13,17,18-octamethylporphyrin?
The canonical SMILES for 2,3,7,8,12,13,17,18-octamethylporphyrin is CC1=C(C)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(C)=C5C)C(C)=C4C)C(C)=C3C.
What is the InChIKey of 2,3,7,8,12,13,17,18-octamethylporphyrin?
The InChIKey is TWJBBHGCSRQHHY-UCLSOATESA-N. The full InChI is InChI=1S/C28H28N4/c1-13-14(2)22-10-24-17(5)18(6)26(31-24)12-28-20(8)19(7)27(32-28)11-25-16(4)15(3)23(30-25)9-21(13)29-22/h9-12H,1-8H3/b21-9-,22-10-,23-9-,24-10-,25-11-,26-12-,27-11-,28-12-.
What are the key properties of 2,3,7,8,12,13,17,18-octamethylporphyrin?
2,3,7,8,12,13,17,18-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 2,3,7,8,12,13,17,18-octamethylporphyrin is sourced from PubChem (CID 23534201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).