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

C44H29CuN5 — CID 175306906

IUPACcopper;3,5,7,8-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.[Cu]
InChIInChI=1S/C44H29N5.Cu/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-;
InChIKeyVGTJEHMOIYOSGQ-MDIHVUHGSA-N
MW691.30 g/mol
LogP8.97
Rot. Bonds4

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

copper;3,5,7,8-tetraphenylporphyrin-2-amine (PubChem CID 175306906) has the molecular formula C44H29CuN5 and a molecular weight of 691.30 g/mol. Its IUPAC name is copper;3,5,7,8-tetraphenylporphyrin-2-amine.

Molecular Properties

Compound Namecopper;3,5,7,8-tetraphenylporphyrin-2-amine
PubChem CID175306906
Molecular FormulaC44H29CuN5
Molecular Weight691.30 g/mol
Exact Mass690.17
IUPAC Namecopper;3,5,7,8-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.[Cu]
InChIInChI=1S/C44H29N5.Cu/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-;
InChIKeyVGTJEHMOIYOSGQ-MDIHVUHGSA-N
XLogP8.97
TPSA75.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.30
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of copper;3,5,7,8-tetraphenylporphyrin-2-amine?
The IUPAC name of copper;3,5,7,8-tetraphenylporphyrin-2-amine (CID 175306906) is copper;3,5,7,8-tetraphenylporphyrin-2-amine.
What is the SMILES notation for copper;3,5,7,8-tetraphenylporphyrin-2-amine?
The canonical SMILES for copper;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.[Cu].
What is the InChIKey of copper;3,5,7,8-tetraphenylporphyrin-2-amine?
The InChIKey is VGTJEHMOIYOSGQ-MDIHVUHGSA-N. The full InChI is InChI=1S/C44H29N5.Cu/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 copper;3,5,7,8-tetraphenylporphyrin-2-amine?
copper;3,5,7,8-tetraphenylporphyrin-2-amine has a molecular weight of 691.30 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 copper;3,5,7,8-tetraphenylporphyrin-2-amine is sourced from PubChem (CID 175306906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).