copper [5,10,15,20-tetrakis(4-propan-2-ylphenyl)porphyrin-24-id-2-ylidene]methanolate

C57H52CuN4O — CID 74836072

IUPACcopper [5,10,15,20-tetrakis(4-propan-2-ylphenyl)porphyrin-24-id-2-ylidene]methanolate
SMILESCC(C)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C(C)C)cc3)=C3/C=CC(=N3)/C(c3ccc(C(C)C)cc3)=c3/cc/c([n-]3)=C(\c3ccc(C(C)C)cc3)C3=NC2=CC3=C[O-])cc1.[Cu+2]
InChIInChI=1S/C57H53N4O.Cu/c1-33(2)37-9-17-41(18-10-37)53-46-25-26-47(58-46)54(42-19-11-38(12-20-42)34(3)4)49-29-30-51(60-49)56(44-23-15-40(16-24-44)36(7)8)57-45(32-62)31-52(61-57)55(50-28-27-48(53)59-50)43-21-13-39(14-22-43)35(5)6;/h9-36H,1-8H3,(H-,58,59,60,61,62);/q-1;+2/p-1/b53-46-,53-48-,54-47-,54-49-,55-50-,55-52-,56-51-,57-56-;
InChIKeySIDVBIZUKQRGPO-RBDUSRMESA-M
MW872.62 g/mol
LogP10.97
Rot. Bonds8

About copper [5,10,15,20-tetrakis(4-propan-2-ylphenyl)porphyrin-24-id-2-ylidene]methanolate

copper [5,10,15,20-tetrakis(4-propan-2-ylphenyl)porphyrin-24-id-2-ylidene]methanolate (PubChem CID 74836072) has the molecular formula C57H52CuN4O and a molecular weight of 872.62 g/mol. Its IUPAC name is copper [5,10,15,20-tetrakis(4-propan-2-ylphenyl)porphyrin-24-id-2-ylidene]methanolate.

Molecular Properties

Compound Namecopper [5,10,15,20-tetrakis(4-propan-2-ylphenyl)porphyrin-24-id-2-ylidene]methanolate
PubChem CID74836072
Molecular FormulaC57H52CuN4O
Molecular Weight872.62 g/mol
Exact Mass871.34
IUPAC Namecopper [5,10,15,20-tetrakis(4-propan-2-ylphenyl)porphyrin-24-id-2-ylidene]methanolate
SMILESCC(C)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C(C)C)cc3)=C3/C=CC(=N3)/C(c3ccc(C(C)C)cc3)=c3/cc/c([n-]3)=C(\c3ccc(C(C)C)cc3)C3=NC2=CC3=C[O-])cc1.[Cu+2]
InChIInChI=1S/C57H53N4O.Cu/c1-33(2)37-9-17-41(18-10-37)53-46-25-26-47(58-46)54(42-19-11-38(12-20-42)34(3)4)49-29-30-51(60-49)56(44-23-15-40(16-24-44)36(7)8)57-45(32-62)31-52(61-57)55(50-28-27-48(53)59-50)43-21-13-39(14-22-43)35(5)6;/h9-36H,1-8H3,(H-,58,59,60,61,62);/q-1;+2/p-1/b53-46-,53-48-,54-47-,54-49-,55-50-,55-52-,56-51-,57-56-;
InChIKeySIDVBIZUKQRGPO-RBDUSRMESA-M
XLogP10.97
TPSA74.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.62
LogP ≤ 510.97
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 copper [5,10,15,20-tetrakis(4-propan-2-ylphenyl)porphyrin-24-id-2-ylidene]methanolate?
The IUPAC name of copper [5,10,15,20-tetrakis(4-propan-2-ylphenyl)porphyrin-24-id-2-ylidene]methanolate (CID 74836072) is copper [5,10,15,20-tetrakis(4-propan-2-ylphenyl)porphyrin-24-id-2-ylidene]methanolate.
What is the SMILES notation for copper [5,10,15,20-tetrakis(4-propan-2-ylphenyl)porphyrin-24-id-2-ylidene]methanolate?
The canonical SMILES for copper [5,10,15,20-tetrakis(4-propan-2-ylphenyl)porphyrin-24-id-2-ylidene]methanolate is CC(C)c1ccc(/C2=C3\C=CC(=N3)/C(c3ccc(C(C)C)cc3)=C3/C=CC(=N3)/C(c3ccc(C(C)C)cc3)=c3/cc/c([n-]3)=C(\c3ccc(C(C)C)cc3)C3=NC2=CC3=C[O-])cc1.[Cu+2].
What is the InChIKey of copper [5,10,15,20-tetrakis(4-propan-2-ylphenyl)porphyrin-24-id-2-ylidene]methanolate?
The InChIKey is SIDVBIZUKQRGPO-RBDUSRMESA-M. The full InChI is InChI=1S/C57H53N4O.Cu/c1-33(2)37-9-17-41(18-10-37)53-46-25-26-47(58-46)54(42-19-11-38(12-20-42)34(3)4)49-29-30-51(60-49)56(44-23-15-40(16-24-44)36(7)8)57-45(32-62)31-52(61-57)55(50-28-27-48(53)59-50)43-21-13-39(14-22-43)35(5)6;/h9-36H,1-8H3,(H-,58,59,60,61,62);/q-1;+2/p-1/b53-46-,53-48-,54-47-,54-49-,55-50-,55-52-,56-51-,57-56-;.
What are the key properties of copper [5,10,15,20-tetrakis(4-propan-2-ylphenyl)porphyrin-24-id-2-ylidene]methanolate?
copper [5,10,15,20-tetrakis(4-propan-2-ylphenyl)porphyrin-24-id-2-ylidene]methanolate has a molecular weight of 872.62 g/mol, XLogP of 10.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper [5,10,15,20-tetrakis(4-propan-2-ylphenyl)porphyrin-24-id-2-ylidene]methanolate is sourced from PubChem (CID 74836072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).