nickel;5,10,15,20-tetraphenylporphyrin

C44H28N4Ni — CID 518894

IUPACnickel;5,10,15,20-tetraphenylporphyrin
SMILESC1=C/C2=C(\c3ccccc3)C3=N/C(=C(c4ccccc4)\C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/c6ccccc6)C1=N2)C=C5)C=C4)C=C3.[Ni]
InChIInChI=1S/C44H28N4.Ni/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyQJFZOVVQYZDMOR-DAJBKUBHSA-N
MW671.43 g/mol
LogP9.69
Rot. Bonds4

About nickel;5,10,15,20-tetraphenylporphyrin

nickel;5,10,15,20-tetraphenylporphyrin (PubChem CID 518894) has the molecular formula C44H28N4Ni and a molecular weight of 671.43 g/mol. Its IUPAC name is nickel;5,10,15,20-tetraphenylporphyrin.

Molecular Properties

Compound Namenickel;5,10,15,20-tetraphenylporphyrin
PubChem CID518894
Molecular FormulaC44H28N4Ni
Molecular Weight671.43 g/mol
Exact Mass670.17
IUPAC Namenickel;5,10,15,20-tetraphenylporphyrin
SMILESC1=C/C2=C(\c3ccccc3)C3=N/C(=C(c4ccccc4)\C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/c6ccccc6)C1=N2)C=C5)C=C4)C=C3.[Ni]
InChIInChI=1S/C44H28N4.Ni/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyQJFZOVVQYZDMOR-DAJBKUBHSA-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 ≤ 500671.43
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of nickel;5,10,15,20-tetraphenylporphyrin?
The IUPAC name of nickel;5,10,15,20-tetraphenylporphyrin (CID 518894) is nickel;5,10,15,20-tetraphenylporphyrin.
What is the SMILES notation for nickel;5,10,15,20-tetraphenylporphyrin?
The canonical SMILES for nickel;5,10,15,20-tetraphenylporphyrin is C1=C/C2=C(\c3ccccc3)C3=N/C(=C(c4ccccc4)\C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/c6ccccc6)C1=N2)C=C5)C=C4)C=C3.[Ni].
What is the InChIKey of nickel;5,10,15,20-tetraphenylporphyrin?
The InChIKey is QJFZOVVQYZDMOR-DAJBKUBHSA-N. The full InChI is InChI=1S/C44H28N4.Ni/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;.
What are the key properties of nickel;5,10,15,20-tetraphenylporphyrin?
nickel;5,10,15,20-tetraphenylporphyrin has a molecular weight of 671.43 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 nickel;5,10,15,20-tetraphenylporphyrin is sourced from PubChem (CID 518894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).