3,5,7,8-tetraphenylporphyrin-2-amine

C44H29N5 — CID 68539924

IUPAC3,5,7,8-tetraphenylporphyrin-2-amine
SMILESNC1=C(c2ccccc2)/C2=C(\c3ccccc3)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C(c1ccccc1)=C3c1ccccc1
InChIInChI=1S/C44H29N5/c45-42-37-27-35-24-22-33(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/h1-27H,45H2/b32-25-,33-25-,34-26-,35-27-,36-26-,37-27-,43-41-,44-41-
InChIKeyREYPYYZNCFSGNT-UGNYBRDPSA-N
MW627.75 g/mol
LogP8.97
Rot. Bonds4

About 3,5,7,8-tetraphenylporphyrin-2-amine

3,5,7,8-tetraphenylporphyrin-2-amine (PubChem CID 68539924) has the molecular formula C44H29N5 and a molecular weight of 627.75 g/mol. Its IUPAC name is 3,5,7,8-tetraphenylporphyrin-2-amine.

Molecular Properties

Compound Name3,5,7,8-tetraphenylporphyrin-2-amine
PubChem CID68539924
Molecular FormulaC44H29N5
Molecular Weight627.75 g/mol
Exact Mass627.24
IUPAC Name3,5,7,8-tetraphenylporphyrin-2-amine
SMILESNC1=C(c2ccccc2)/C2=C(\c3ccccc3)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C(c1ccccc1)=C3c1ccccc1
InChIInChI=1S/C44H29N5/c45-42-37-27-35-24-22-33(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/h1-27H,45H2/b32-25-,33-25-,34-26-,35-27-,36-26-,37-27-,43-41-,44-41-
InChIKeyREYPYYZNCFSGNT-UGNYBRDPSA-N
XLogP8.97
TPSA75.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.75
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,5,7,8-tetraphenylporphyrin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5,7,8-tetraphenylporphyrin-2-amine?
The IUPAC name of 3,5,7,8-tetraphenylporphyrin-2-amine (CID 68539924) is 3,5,7,8-tetraphenylporphyrin-2-amine.
What is the SMILES notation for 3,5,7,8-tetraphenylporphyrin-2-amine?
The canonical SMILES for 3,5,7,8-tetraphenylporphyrin-2-amine is NC1=C(c2ccccc2)/C2=C(\c3ccccc3)C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C=C5)C=C4)C(c1ccccc1)=C3c1ccccc1.
What is the InChIKey of 3,5,7,8-tetraphenylporphyrin-2-amine?
The InChIKey is REYPYYZNCFSGNT-UGNYBRDPSA-N. The full InChI is InChI=1S/C44H29N5/c45-42-37-27-35-24-22-33(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/h1-27H,45H2/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-amine?
3,5,7,8-tetraphenylporphyrin-2-amine has a molecular weight of 627.75 g/mol, XLogP of 8.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7,8-tetraphenylporphyrin-2-amine is sourced from PubChem (CID 68539924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).