copper 20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-2-nitroporphyrin-22,24-diide

C68H74BrCuN5O2 — CID 10534287

IUPACcopper 20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-2-nitroporphyrin-22,24-diide
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([n-]4)c(-c4ccc(Br)cc4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[n-]5)C=C4[N+](=O)[O-])C=C3)cc(C(C)(C)C)c1.[Cu+2]
InChIInChI=1S/C68H74BrN5O2.Cu/c1-63(2,3)43-29-40(30-44(35-43)64(4,5)6)58-50-23-24-51(70-50)59(41-31-45(65(7,8)9)36-46(32-41)66(10,11)12)53-27-28-55(72-53)61(39-19-21-49(69)22-20-39)62-57(74(75)76)38-56(73-62)60(54-26-25-52(58)71-54)42-33-47(67(13,14)15)37-48(34-42)68(16,17)18;/h19-38H,1-18H3;/q-2;+2/b58-50-,58-52-,59-51-,59-53-,60-54-,60-56-,61-55-,62-61-;
InChIKeyFZFGEHHRGFWRKB-JYZYRQJJSA-N
MW1136.82 g/mol
LogP18.73
Rot. Bonds5

About copper 20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-2-nitroporphyrin-22,24-diide

copper 20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-2-nitroporphyrin-22,24-diide (PubChem CID 10534287) has the molecular formula C68H74BrCuN5O2 and a molecular weight of 1136.82 g/mol. Its IUPAC name is copper 20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-2-nitroporphyrin-22,24-diide.

Molecular Properties

Compound Namecopper 20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-2-nitroporphyrin-22,24-diide
PubChem CID10534287
Molecular FormulaC68H74BrCuN5O2
Molecular Weight1136.82 g/mol
Exact Mass1134.43
IUPAC Namecopper 20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-2-nitroporphyrin-22,24-diide
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([n-]4)c(-c4ccc(Br)cc4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[n-]5)C=C4[N+](=O)[O-])C=C3)cc(C(C)(C)C)c1.[Cu+2]
InChIInChI=1S/C68H74BrN5O2.Cu/c1-63(2,3)43-29-40(30-44(35-43)64(4,5)6)58-50-23-24-51(70-50)59(41-31-45(65(7,8)9)36-46(32-41)66(10,11)12)53-27-28-55(72-53)61(39-19-21-49(69)22-20-39)62-57(74(75)76)38-56(73-62)60(54-26-25-52(58)71-54)42-33-47(67(13,14)15)37-48(34-42)68(16,17)18;/h19-38H,1-18H3;/q-2;+2/b58-50-,58-52-,59-51-,59-53-,60-54-,60-56-,61-55-,62-61-;
InChIKeyFZFGEHHRGFWRKB-JYZYRQJJSA-N
XLogP18.73
TPSA97.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001136.82
LogP ≤ 518.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper 20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-2-nitroporphyrin-22,24-diide?
The IUPAC name of copper 20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-2-nitroporphyrin-22,24-diide (CID 10534287) is copper 20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-2-nitroporphyrin-22,24-diide.
What is the SMILES notation for copper 20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-2-nitroporphyrin-22,24-diide?
The canonical SMILES for copper 20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-2-nitroporphyrin-22,24-diide is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([n-]4)c(-c4ccc(Br)cc4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[n-]5)C=C4[N+](=O)[O-])C=C3)cc(C(C)(C)C)c1.[Cu+2].
What is the InChIKey of copper 20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-2-nitroporphyrin-22,24-diide?
The InChIKey is FZFGEHHRGFWRKB-JYZYRQJJSA-N. The full InChI is InChI=1S/C68H74BrN5O2.Cu/c1-63(2,3)43-29-40(30-44(35-43)64(4,5)6)58-50-23-24-51(70-50)59(41-31-45(65(7,8)9)36-46(32-41)66(10,11)12)53-27-28-55(72-53)61(39-19-21-49(69)22-20-39)62-57(74(75)76)38-56(73-62)60(54-26-25-52(58)71-54)42-33-47(67(13,14)15)37-48(34-42)68(16,17)18;/h19-38H,1-18H3;/q-2;+2/b58-50-,58-52-,59-51-,59-53-,60-54-,60-56-,61-55-,62-61-;.
What are the key properties of copper 20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-2-nitroporphyrin-22,24-diide?
copper 20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-2-nitroporphyrin-22,24-diide has a molecular weight of 1136.82 g/mol, XLogP of 18.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper 20-(4-bromophenyl)-5,10,15-tris(3,5-ditert-butylphenyl)-2-nitroporphyrin-22,24-diide is sourced from PubChem (CID 10534287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).