copper;2,3,5,7-tetraphenylporphyrin

C44H28CuN4 — CID 66743863

IUPACcopper;2,3,5,7-tetraphenylporphyrin
SMILESC1=C/C2=C/C3=N/C(=C\C4=N/C(=C(/c5ccccc5)C5=N/C(=C\C1=N2)C=C5c1ccccc1)C(c1ccccc1)=C4c1ccccc1)C=C3.[Cu]
InChIInChI=1S/C44H28N4.Cu/c1-5-13-29(14-6-1)38-27-37-26-35-22-21-33(45-35)25-34-23-24-36(46-34)28-39-40(30-15-7-2-8-16-30)41(31-17-9-3-10-18-31)44(48-39)42(43(38)47-37)32-19-11-4-12-20-32;/h1-28H;/b33-25-,34-25-,35-26-,36-28-,37-26-,39-28-,43-42-,44-42-;
InChIKeyNNMBMKLAOUWOSW-GJVRHZGBSA-N
MW676.28 g/mol
LogP9.69
Rot. Bonds4

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

copper;2,3,5,7-tetraphenylporphyrin (PubChem CID 66743863) has the molecular formula C44H28CuN4 and a molecular weight of 676.28 g/mol. Its IUPAC name is copper;2,3,5,7-tetraphenylporphyrin.

Molecular Properties

Compound Namecopper;2,3,5,7-tetraphenylporphyrin
PubChem CID66743863
Molecular FormulaC44H28CuN4
Molecular Weight676.28 g/mol
Exact Mass675.16
IUPAC Namecopper;2,3,5,7-tetraphenylporphyrin
SMILESC1=C/C2=C/C3=N/C(=C\C4=N/C(=C(/c5ccccc5)C5=N/C(=C\C1=N2)C=C5c1ccccc1)C(c1ccccc1)=C4c1ccccc1)C=C3.[Cu]
InChIInChI=1S/C44H28N4.Cu/c1-5-13-29(14-6-1)38-27-37-26-35-22-21-33(45-35)25-34-23-24-36(46-34)28-39-40(30-15-7-2-8-16-30)41(31-17-9-3-10-18-31)44(48-39)42(43(38)47-37)32-19-11-4-12-20-32;/h1-28H;/b33-25-,34-25-,35-26-,36-28-,37-26-,39-28-,43-42-,44-42-;
InChIKeyNNMBMKLAOUWOSW-GJVRHZGBSA-N
XLogP9.69
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.28
LogP ≤ 59.69
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 copper;2,3,5,7-tetraphenylporphyrin?
The IUPAC name of copper;2,3,5,7-tetraphenylporphyrin (CID 66743863) is copper;2,3,5,7-tetraphenylporphyrin.
What is the SMILES notation for copper;2,3,5,7-tetraphenylporphyrin?
The canonical SMILES for copper;2,3,5,7-tetraphenylporphyrin is C1=C/C2=C/C3=N/C(=C\C4=N/C(=C(/c5ccccc5)C5=N/C(=C\C1=N2)C=C5c1ccccc1)C(c1ccccc1)=C4c1ccccc1)C=C3.[Cu].
What is the InChIKey of copper;2,3,5,7-tetraphenylporphyrin?
The InChIKey is NNMBMKLAOUWOSW-GJVRHZGBSA-N. The full InChI is InChI=1S/C44H28N4.Cu/c1-5-13-29(14-6-1)38-27-37-26-35-22-21-33(45-35)25-34-23-24-36(46-34)28-39-40(30-15-7-2-8-16-30)41(31-17-9-3-10-18-31)44(48-39)42(43(38)47-37)32-19-11-4-12-20-32;/h1-28H;/b33-25-,34-25-,35-26-,36-28-,37-26-,39-28-,43-42-,44-42-;.
What are the key properties of copper;2,3,5,7-tetraphenylporphyrin?
copper;2,3,5,7-tetraphenylporphyrin has a molecular weight of 676.28 g/mol, XLogP of 9.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2,3,5,7-tetraphenylporphyrin is sourced from PubChem (CID 66743863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).