nickel(2+);[5,10,15,20-tetrakis(4-methylphenyl)porphyrin-24-id-2-ylidene]methanolate

C49H36N4NiO — CID 85333583

IUPACnickel(2+);[5,10,15,20-tetrakis(4-methylphenyl)porphyrin-24-id-2-ylidene]methanolate
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c([n-]3)=C(\c3ccc(C)cc3)C3=NC2=CC3=C[O-])cc1.[Ni+2]
InChIInChI=1S/C49H37N4O.Ni/c1-29-5-13-33(14-6-29)45-38-21-22-39(50-38)46(34-15-7-30(2)8-16-34)41-25-26-43(52-41)48(36-19-11-32(4)12-20-36)49-37(28-54)27-44(53-49)47(42-24-23-40(45)51-42)35-17-9-31(3)10-18-35;/h5-28H,1-4H3,(H-,50,51,52,53,54);/q-1;+2/p-1/b45-38-,45-40-,46-39-,46-41-,47-42-,47-44-,48-43-,49-48-;
InChIKeyQNDJPLPWYULAPC-KOQCXKGYSA-M
MW755.55 g/mol
LogP7.71
Rot. Bonds4

About nickel(2+);[5,10,15,20-tetrakis(4-methylphenyl)porphyrin-24-id-2-ylidene]methanolate

nickel(2+);[5,10,15,20-tetrakis(4-methylphenyl)porphyrin-24-id-2-ylidene]methanolate (PubChem CID 85333583) has the molecular formula C49H36N4NiO and a molecular weight of 755.55 g/mol. Its IUPAC name is nickel(2+);[5,10,15,20-tetrakis(4-methylphenyl)porphyrin-24-id-2-ylidene]methanolate.

Molecular Properties

Compound Namenickel(2+);[5,10,15,20-tetrakis(4-methylphenyl)porphyrin-24-id-2-ylidene]methanolate
PubChem CID85333583
Molecular FormulaC49H36N4NiO
Molecular Weight755.55 g/mol
Exact Mass754.22
IUPAC Namenickel(2+);[5,10,15,20-tetrakis(4-methylphenyl)porphyrin-24-id-2-ylidene]methanolate
SMILESCc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c([n-]3)=C(\c3ccc(C)cc3)C3=NC2=CC3=C[O-])cc1.[Ni+2]
InChIInChI=1S/C49H37N4O.Ni/c1-29-5-13-33(14-6-29)45-38-21-22-39(50-38)46(34-15-7-30(2)8-16-34)41-25-26-43(52-41)48(36-19-11-32(4)12-20-36)49-37(28-54)27-44(53-49)47(42-24-23-40(45)51-42)35-17-9-31(3)10-18-35;/h5-28H,1-4H3,(H-,50,51,52,53,54);/q-1;+2/p-1/b45-38-,45-40-,46-39-,46-41-,47-42-,47-44-,48-43-,49-48-;
InChIKeyQNDJPLPWYULAPC-KOQCXKGYSA-M
XLogP7.71
TPSA74.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.55
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nickel(2+);[5,10,15,20-tetrakis(4-methylphenyl)porphyrin-24-id-2-ylidene]methanolate?
The IUPAC name of nickel(2+);[5,10,15,20-tetrakis(4-methylphenyl)porphyrin-24-id-2-ylidene]methanolate (CID 85333583) is nickel(2+);[5,10,15,20-tetrakis(4-methylphenyl)porphyrin-24-id-2-ylidene]methanolate.
What is the SMILES notation for nickel(2+);[5,10,15,20-tetrakis(4-methylphenyl)porphyrin-24-id-2-ylidene]methanolate?
The canonical SMILES for nickel(2+);[5,10,15,20-tetrakis(4-methylphenyl)porphyrin-24-id-2-ylidene]methanolate is Cc1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C)cc3)=C3/C=CC(=N3)/C(c3ccc(C)cc3)=c3/cc/c([n-]3)=C(\c3ccc(C)cc3)C3=NC2=CC3=C[O-])cc1.[Ni+2].
What is the InChIKey of nickel(2+);[5,10,15,20-tetrakis(4-methylphenyl)porphyrin-24-id-2-ylidene]methanolate?
The InChIKey is QNDJPLPWYULAPC-KOQCXKGYSA-M. The full InChI is InChI=1S/C49H37N4O.Ni/c1-29-5-13-33(14-6-29)45-38-21-22-39(50-38)46(34-15-7-30(2)8-16-34)41-25-26-43(52-41)48(36-19-11-32(4)12-20-36)49-37(28-54)27-44(53-49)47(42-24-23-40(45)51-42)35-17-9-31(3)10-18-35;/h5-28H,1-4H3,(H-,50,51,52,53,54);/q-1;+2/p-1/b45-38-,45-40-,46-39-,46-41-,47-42-,47-44-,48-43-,49-48-;.
What are the key properties of nickel(2+);[5,10,15,20-tetrakis(4-methylphenyl)porphyrin-24-id-2-ylidene]methanolate?
nickel(2+);[5,10,15,20-tetrakis(4-methylphenyl)porphyrin-24-id-2-ylidene]methanolate has a molecular weight of 755.55 g/mol, XLogP of 7.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nickel(2+);[5,10,15,20-tetrakis(4-methylphenyl)porphyrin-24-id-2-ylidene]methanolate is sourced from PubChem (CID 85333583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).