copper 15-(4-bromophenyl)-5,10,20-tris(3,5-ditert-butylphenyl)-22H-porphyrin-21,23-diid-2-one

C68H75BrCuN4O — CID 10630012

IUPACcopper 15-(4-bromophenyl)-5,10,20-tris(3,5-ditert-butylphenyl)-22H-porphyrin-21,23-diid-2-one
SMILESCC(C)(C)c1cc(/C2=C3/[N-]C(=CC3=O)/C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)=c3/cc/c([nH]3)=C(\c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([n-]3)/C(c3ccc(Br)cc3)=C3/C=CC2=N3)cc(C(C)(C)C)c1.[Cu+2]
InChIInChI=1S/C68H76BrN4O.Cu/c1-63(2,3)43-29-40(30-44(35-43)64(4,5)6)59-52-24-23-50(70-52)58(39-19-21-49(69)22-20-39)51-27-28-55(72-51)61(42-33-47(67(13,14)15)37-48(34-42)68(16,17)18)62-57(74)38-56(73-62)60(54-26-25-53(59)71-54)41-31-45(65(7,8)9)36-46(32-41)66(10,11)12;/h19-38H,1-18H3,(H2-,70,71,72,73,74);/q-1;+2/p-1/b58-50-,58-51-,59-52-,59-53-,60-54-,60-56-,61-55-,62-61-;
InChIKeyZJWQOFKBVKYPLX-FNLNJBHISA-M
MW1107.82 g/mol
LogP16.00
Rot. Bonds4

About copper 15-(4-bromophenyl)-5,10,20-tris(3,5-ditert-butylphenyl)-22H-porphyrin-21,23-diid-2-one

copper 15-(4-bromophenyl)-5,10,20-tris(3,5-ditert-butylphenyl)-22H-porphyrin-21,23-diid-2-one (PubChem CID 10630012) has the molecular formula C68H75BrCuN4O and a molecular weight of 1107.82 g/mol. Its IUPAC name is copper 15-(4-bromophenyl)-5,10,20-tris(3,5-ditert-butylphenyl)-22H-porphyrin-21,23-diid-2-one.

Molecular Properties

Compound Namecopper 15-(4-bromophenyl)-5,10,20-tris(3,5-ditert-butylphenyl)-22H-porphyrin-21,23-diid-2-one
PubChem CID10630012
Molecular FormulaC68H75BrCuN4O
Molecular Weight1107.82 g/mol
Exact Mass1105.44
IUPAC Namecopper 15-(4-bromophenyl)-5,10,20-tris(3,5-ditert-butylphenyl)-22H-porphyrin-21,23-diid-2-one
SMILESCC(C)(C)c1cc(/C2=C3/[N-]C(=CC3=O)/C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)=c3/cc/c([nH]3)=C(\c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([n-]3)/C(c3ccc(Br)cc3)=C3/C=CC2=N3)cc(C(C)(C)C)c1.[Cu+2]
InChIInChI=1S/C68H76BrN4O.Cu/c1-63(2,3)43-29-40(30-44(35-43)64(4,5)6)59-52-24-23-50(70-52)58(39-19-21-49(69)22-20-39)51-27-28-55(72-51)61(42-33-47(67(13,14)15)37-48(34-42)68(16,17)18)62-57(74)38-56(73-62)60(54-26-25-53(59)71-54)41-31-45(65(7,8)9)36-46(32-41)66(10,11)12;/h19-38H,1-18H3,(H2-,70,71,72,73,74);/q-1;+2/p-1/b58-50-,58-51-,59-52-,59-53-,60-54-,60-56-,61-55-,62-61-;
InChIKeyZJWQOFKBVKYPLX-FNLNJBHISA-M
XLogP16.00
TPSA73.42 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.82
LogP ≤ 516.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of copper 15-(4-bromophenyl)-5,10,20-tris(3,5-ditert-butylphenyl)-22H-porphyrin-21,23-diid-2-one?
The IUPAC name of copper 15-(4-bromophenyl)-5,10,20-tris(3,5-ditert-butylphenyl)-22H-porphyrin-21,23-diid-2-one (CID 10630012) is copper 15-(4-bromophenyl)-5,10,20-tris(3,5-ditert-butylphenyl)-22H-porphyrin-21,23-diid-2-one.
What is the SMILES notation for copper 15-(4-bromophenyl)-5,10,20-tris(3,5-ditert-butylphenyl)-22H-porphyrin-21,23-diid-2-one?
The canonical SMILES for copper 15-(4-bromophenyl)-5,10,20-tris(3,5-ditert-butylphenyl)-22H-porphyrin-21,23-diid-2-one is CC(C)(C)c1cc(/C2=C3/[N-]C(=CC3=O)/C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)=c3/cc/c([nH]3)=C(\c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc([n-]3)/C(c3ccc(Br)cc3)=C3/C=CC2=N3)cc(C(C)(C)C)c1.[Cu+2].
What is the InChIKey of copper 15-(4-bromophenyl)-5,10,20-tris(3,5-ditert-butylphenyl)-22H-porphyrin-21,23-diid-2-one?
The InChIKey is ZJWQOFKBVKYPLX-FNLNJBHISA-M. The full InChI is InChI=1S/C68H76BrN4O.Cu/c1-63(2,3)43-29-40(30-44(35-43)64(4,5)6)59-52-24-23-50(70-52)58(39-19-21-49(69)22-20-39)51-27-28-55(72-51)61(42-33-47(67(13,14)15)37-48(34-42)68(16,17)18)62-57(74)38-56(73-62)60(54-26-25-53(59)71-54)41-31-45(65(7,8)9)36-46(32-41)66(10,11)12;/h19-38H,1-18H3,(H2-,70,71,72,73,74);/q-1;+2/p-1/b58-50-,58-51-,59-52-,59-53-,60-54-,60-56-,61-55-,62-61-;.
What are the key properties of copper 15-(4-bromophenyl)-5,10,20-tris(3,5-ditert-butylphenyl)-22H-porphyrin-21,23-diid-2-one?
copper 15-(4-bromophenyl)-5,10,20-tris(3,5-ditert-butylphenyl)-22H-porphyrin-21,23-diid-2-one has a molecular weight of 1107.82 g/mol, XLogP of 16.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for copper 15-(4-bromophenyl)-5,10,20-tris(3,5-ditert-butylphenyl)-22H-porphyrin-21,23-diid-2-one is sourced from PubChem (CID 10630012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).