(3,5,7,8-tetraphenylporphyrin-2-yl)boronic acid

C44H29BN4O2 — CID 67600477

IUPAC(3,5,7,8-tetraphenylporphyrin-2-yl)boronic acid
SMILESOB(O)C1=C(c2ccccc2)C2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2c2ccccc2)C(c2ccccc2)=C4c2ccccc2)C=C3)C=C1
InChIInChI=1S/C44H29BN4O2/c50-45(51)42-37-27-35-24-22-33(47-35)25-32-21-23-34(46-32)26-36-38(28-13-5-1-6-14-28)39(29-15-7-2-8-16-29)43(48-36)41(31-19-11-4-12-20-31)44(49-37)40(42)30-17-9-3-10-18-30/h1-27,50-51H/b32-25-,33-25-,34-26-,35-27-,36-26-,37-27-,43-41-,44-41-
InChIKeyJOJKEHAOOCGMOX-UGNYBRDPSA-N
MW656.55 g/mol
LogP8.07
Rot. Bonds5

About (3,5,7,8-tetraphenylporphyrin-2-yl)boronic acid

(3,5,7,8-tetraphenylporphyrin-2-yl)boronic acid (PubChem CID 67600477) has the molecular formula C44H29BN4O2 and a molecular weight of 656.55 g/mol. Its IUPAC name is (3,5,7,8-tetraphenylporphyrin-2-yl)boronic acid.

Molecular Properties

Compound Name(3,5,7,8-tetraphenylporphyrin-2-yl)boronic acid
PubChem CID67600477
Molecular FormulaC44H29BN4O2
Molecular Weight656.55 g/mol
Exact Mass656.24
IUPAC Name(3,5,7,8-tetraphenylporphyrin-2-yl)boronic acid
SMILESOB(O)C1=C(c2ccccc2)C2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2c2ccccc2)C(c2ccccc2)=C4c2ccccc2)C=C3)C=C1
InChIInChI=1S/C44H29BN4O2/c50-45(51)42-37-27-35-24-22-33(47-35)25-32-21-23-34(46-32)26-36-38(28-13-5-1-6-14-28)39(29-15-7-2-8-16-29)43(48-36)41(31-19-11-4-12-20-31)44(49-37)40(42)30-17-9-3-10-18-30/h1-27,50-51H/b32-25-,33-25-,34-26-,35-27-,36-26-,37-27-,43-41-,44-41-
InChIKeyJOJKEHAOOCGMOX-UGNYBRDPSA-N
XLogP8.07
TPSA89.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.55
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5,7,8-tetraphenylporphyrin-2-yl)boronic acid?
The IUPAC name of (3,5,7,8-tetraphenylporphyrin-2-yl)boronic acid (CID 67600477) is (3,5,7,8-tetraphenylporphyrin-2-yl)boronic acid.
What is the SMILES notation for (3,5,7,8-tetraphenylporphyrin-2-yl)boronic acid?
The canonical SMILES for (3,5,7,8-tetraphenylporphyrin-2-yl)boronic acid is OB(O)C1=C(c2ccccc2)C2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2c2ccccc2)C(c2ccccc2)=C4c2ccccc2)C=C3)C=C1.
What is the InChIKey of (3,5,7,8-tetraphenylporphyrin-2-yl)boronic acid?
The InChIKey is JOJKEHAOOCGMOX-UGNYBRDPSA-N. The full InChI is InChI=1S/C44H29BN4O2/c50-45(51)42-37-27-35-24-22-33(47-35)25-32-21-23-34(46-32)26-36-38(28-13-5-1-6-14-28)39(29-15-7-2-8-16-29)43(48-36)41(31-19-11-4-12-20-31)44(49-37)40(42)30-17-9-3-10-18-30/h1-27,50-51H/b32-25-,33-25-,34-26-,35-27-,36-26-,37-27-,43-41-,44-41-.
What are the key properties of (3,5,7,8-tetraphenylporphyrin-2-yl)boronic acid?
(3,5,7,8-tetraphenylporphyrin-2-yl)boronic acid has a molecular weight of 656.55 g/mol, XLogP of 8.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,7,8-tetraphenylporphyrin-2-yl)boronic acid is sourced from PubChem (CID 67600477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).