nickel(2+);2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde

C45H28N4NiO — CID 146020185

IUPACnickel(2+);2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde
SMILESO=Cc1ccccc1-c1c2nc(c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[n-]4)C=C3)C=C2.[Ni+2]
InChIInChI=1S/C45H29N4O.Ni/c50-28-32-18-10-11-19-33(32)45-40-26-24-38(48-40)43(30-14-6-2-7-15-30)36-22-20-34(46-36)42(29-12-4-1-5-13-29)35-21-23-37(47-35)44(31-16-8-3-9-17-31)39-25-27-41(45)49-39;/h1-28H,(H-,46,47,48,49,50);/q-1;+2/p-1/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-;
InChIKeyPNJCQSRZVFLATK-RORYYHOOSA-M
MW699.44 g/mol
LogP10.39
Rot. Bonds5

About nickel(2+);2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde

nickel(2+);2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde (PubChem CID 146020185) has the molecular formula C45H28N4NiO and a molecular weight of 699.44 g/mol. Its IUPAC name is nickel(2+);2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde.

Molecular Properties

Compound Namenickel(2+);2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde
PubChem CID146020185
Molecular FormulaC45H28N4NiO
Molecular Weight699.44 g/mol
Exact Mass698.16
IUPAC Namenickel(2+);2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde
SMILESO=Cc1ccccc1-c1c2nc(c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[n-]4)C=C3)C=C2.[Ni+2]
InChIInChI=1S/C45H29N4O.Ni/c50-28-32-18-10-11-19-33(32)45-40-26-24-38(48-40)43(30-14-6-2-7-15-30)36-22-20-34(46-36)42(29-12-4-1-5-13-29)35-21-23-37(47-35)44(31-16-8-3-9-17-31)39-25-27-41(45)49-39;/h1-28H,(H-,46,47,48,49,50);/q-1;+2/p-1/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-;
InChIKeyPNJCQSRZVFLATK-RORYYHOOSA-M
XLogP10.39
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.44
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of nickel(2+);2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde?
The IUPAC name of nickel(2+);2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde (CID 146020185) is nickel(2+);2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde.
What is the SMILES notation for nickel(2+);2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde?
The canonical SMILES for nickel(2+);2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde is O=Cc1ccccc1-c1c2nc(c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[n-]4)C=C3)C=C2.[Ni+2].
What is the InChIKey of nickel(2+);2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde?
The InChIKey is PNJCQSRZVFLATK-RORYYHOOSA-M. The full InChI is InChI=1S/C45H29N4O.Ni/c50-28-32-18-10-11-19-33(32)45-40-26-24-38(48-40)43(30-14-6-2-7-15-30)36-22-20-34(46-36)42(29-12-4-1-5-13-29)35-21-23-37(47-35)44(31-16-8-3-9-17-31)39-25-27-41(45)49-39;/h1-28H,(H-,46,47,48,49,50);/q-1;+2/p-1/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-;.
What are the key properties of nickel(2+);2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde?
nickel(2+);2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde has a molecular weight of 699.44 g/mol, XLogP of 10.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);2-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)benzaldehyde is sourced from PubChem (CID 146020185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).