2,3-diphenylporphyrin

C32H20N4 — CID 66626626

IUPAC2,3-diphenylporphyrin
SMILESC1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C(c1ccccc1)=C4c1ccccc1)C=C3
InChIInChI=1S/C32H20N4/c1-3-7-21(8-4-1)31-29-19-27-15-13-25(34-27)17-23-11-12-24(33-23)18-26-14-16-28(35-26)20-30(36-29)32(31)22-9-5-2-6-10-22/h1-20H/b23-17-,24-18-,25-17-,26-18-,27-19-,28-20-,29-19-,30-20-
InChIKeyZKBLRZKNQWWMJI-CGQXNKQUSA-N
MW460.54 g/mol
LogP6.63
Rot. Bonds2

About 2,3-diphenylporphyrin

2,3-diphenylporphyrin (PubChem CID 66626626) has the molecular formula C32H20N4 and a molecular weight of 460.54 g/mol. Its IUPAC name is 2,3-diphenylporphyrin.

Molecular Properties

Compound Name2,3-diphenylporphyrin
PubChem CID66626626
Molecular FormulaC32H20N4
Molecular Weight460.54 g/mol
Exact Mass460.17
IUPAC Name2,3-diphenylporphyrin
SMILESC1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C(c1ccccc1)=C4c1ccccc1)C=C3
InChIInChI=1S/C32H20N4/c1-3-7-21(8-4-1)31-29-19-27-15-13-25(34-27)17-23-11-12-24(33-23)18-26-14-16-28(35-26)20-30(36-29)32(31)22-9-5-2-6-10-22/h1-20H/b23-17-,24-18-,25-17-,26-18-,27-19-,28-20-,29-19-,30-20-
InChIKeyZKBLRZKNQWWMJI-CGQXNKQUSA-N
XLogP6.63
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-diphenylporphyrin?
The IUPAC name of 2,3-diphenylporphyrin (CID 66626626) is 2,3-diphenylporphyrin.
What is the SMILES notation for 2,3-diphenylporphyrin?
The canonical SMILES for 2,3-diphenylporphyrin is C1=C/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C(c1ccccc1)=C4c1ccccc1)C=C3.
What is the InChIKey of 2,3-diphenylporphyrin?
The InChIKey is ZKBLRZKNQWWMJI-CGQXNKQUSA-N. The full InChI is InChI=1S/C32H20N4/c1-3-7-21(8-4-1)31-29-19-27-15-13-25(34-27)17-23-11-12-24(33-23)18-26-14-16-28(35-26)20-30(36-29)32(31)22-9-5-2-6-10-22/h1-20H/b23-17-,24-18-,25-17-,26-18-,27-19-,28-20-,29-19-,30-20-.
What are the key properties of 2,3-diphenylporphyrin?
2,3-diphenylporphyrin has a molecular weight of 460.54 g/mol, XLogP of 6.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diphenylporphyrin is sourced from PubChem (CID 66626626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).