2-benzylporphyrin

C27H18N4 — CID 67243379

IUPAC2-benzylporphyrin
SMILESC1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C(Cc1ccccc1)=C4)C=C3
InChIInChI=1S/C27H18N4/c1-2-4-18(5-3-1)12-19-13-26-16-24-9-8-22(29-24)14-20-6-7-21(28-20)15-23-10-11-25(30-23)17-27(19)31-26/h1-11,13-17H,12H2/b20-14-,21-15-,22-14-,23-15-,24-16-,25-17-,26-16-,27-17-
InChIKeyZUEOHSLTJZQEMQ-QUMFGJTOSA-N
MW398.47 g/mol
LogP5.19
Rot. Bonds2

About 2-benzylporphyrin

2-benzylporphyrin (PubChem CID 67243379) has the molecular formula C27H18N4 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-benzylporphyrin.

Molecular Properties

Compound Name2-benzylporphyrin
PubChem CID67243379
Molecular FormulaC27H18N4
Molecular Weight398.47 g/mol
Exact Mass398.15
IUPAC Name2-benzylporphyrin
SMILESC1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C(Cc1ccccc1)=C4)C=C3
InChIInChI=1S/C27H18N4/c1-2-4-18(5-3-1)12-19-13-26-16-24-9-8-22(29-24)14-20-6-7-21(28-20)15-23-10-11-25(30-23)17-27(19)31-26/h1-11,13-17H,12H2/b20-14-,21-15-,22-14-,23-15-,24-16-,25-17-,26-16-,27-17-
InChIKeyZUEOHSLTJZQEMQ-QUMFGJTOSA-N
XLogP5.19
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylporphyrin?
The IUPAC name of 2-benzylporphyrin (CID 67243379) is 2-benzylporphyrin.
What is the SMILES notation for 2-benzylporphyrin?
The canonical SMILES for 2-benzylporphyrin is C1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C(Cc1ccccc1)=C4)C=C3.
What is the InChIKey of 2-benzylporphyrin?
The InChIKey is ZUEOHSLTJZQEMQ-QUMFGJTOSA-N. The full InChI is InChI=1S/C27H18N4/c1-2-4-18(5-3-1)12-19-13-26-16-24-9-8-22(29-24)14-20-6-7-21(28-20)15-23-10-11-25(30-23)17-27(19)31-26/h1-11,13-17H,12H2/b20-14-,21-15-,22-14-,23-15-,24-16-,25-17-,26-16-,27-17-.
What are the key properties of 2-benzylporphyrin?
2-benzylporphyrin has a molecular weight of 398.47 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylporphyrin is sourced from PubChem (CID 67243379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).