5-(4-bromophenyl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide;nickel(2+)

C68H75BrN4Ni — CID 10606142

IUPAC5-(4-bromophenyl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide;nickel(2+)
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([n-]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5ccc(Br)cc5)c5ccc2[n-]5)C=C4)C=C3)cc(C(C)(C)C)c1.[Ni+2]
InChIInChI=1S/C68H75BrN4.Ni/c1-63(2,3)44-31-41(32-45(37-44)64(4,5)6)60-53-25-23-51(70-53)59(40-19-21-50(69)22-20-40)52-24-26-54(71-52)61(42-33-46(65(7,8)9)38-47(34-42)66(10,11)12)56-28-30-58(73-56)62(57-29-27-55(60)72-57)43-35-48(67(13,14)15)39-49(36-43)68(16,17)18;/h19-39H,1-18H3;/q-2;+2/b59-51-,59-52-,60-53-,60-55-,61-54-,61-56-,62-57-,62-58-;
InChIKeyCWOVSPJRKGWGPR-FBIDIKIQSA-N
MW1086.97 g/mol
LogP19.13
Rot. Bonds4

About 5-(4-bromophenyl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide;nickel(2+)

5-(4-bromophenyl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide;nickel(2+) (PubChem CID 10606142) has the molecular formula C68H75BrN4Ni and a molecular weight of 1086.97 g/mol. Its IUPAC name is 5-(4-bromophenyl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide;nickel(2+).

Molecular Properties

Compound Name5-(4-bromophenyl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide;nickel(2+)
PubChem CID10606142
Molecular FormulaC68H75BrN4Ni
Molecular Weight1086.97 g/mol
Exact Mass1084.45
IUPAC Name5-(4-bromophenyl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide;nickel(2+)
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([n-]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5ccc(Br)cc5)c5ccc2[n-]5)C=C4)C=C3)cc(C(C)(C)C)c1.[Ni+2]
InChIInChI=1S/C68H75BrN4.Ni/c1-63(2,3)44-31-41(32-45(37-44)64(4,5)6)60-53-25-23-51(70-53)59(40-19-21-50(69)22-20-40)52-24-26-54(71-52)61(42-33-46(65(7,8)9)38-47(34-42)66(10,11)12)56-28-30-58(73-56)62(57-29-27-55(60)72-57)43-35-48(67(13,14)15)39-49(36-43)68(16,17)18;/h19-39H,1-18H3;/q-2;+2/b59-51-,59-52-,60-53-,60-55-,61-54-,61-56-,62-57-,62-58-;
InChIKeyCWOVSPJRKGWGPR-FBIDIKIQSA-N
XLogP19.13
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001086.97
LogP ≤ 519.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide;nickel(2+)?
The IUPAC name of 5-(4-bromophenyl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide;nickel(2+) (CID 10606142) is 5-(4-bromophenyl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide;nickel(2+).
What is the SMILES notation for 5-(4-bromophenyl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide;nickel(2+)?
The canonical SMILES for 5-(4-bromophenyl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide;nickel(2+) is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([n-]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5ccc(Br)cc5)c5ccc2[n-]5)C=C4)C=C3)cc(C(C)(C)C)c1.[Ni+2].
What is the InChIKey of 5-(4-bromophenyl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide;nickel(2+)?
The InChIKey is CWOVSPJRKGWGPR-FBIDIKIQSA-N. The full InChI is InChI=1S/C68H75BrN4.Ni/c1-63(2,3)44-31-41(32-45(37-44)64(4,5)6)60-53-25-23-51(70-53)59(40-19-21-50(69)22-20-40)52-24-26-54(71-52)61(42-33-46(65(7,8)9)38-47(34-42)66(10,11)12)56-28-30-58(73-56)62(57-29-27-55(60)72-57)43-35-48(67(13,14)15)39-49(36-43)68(16,17)18;/h19-39H,1-18H3;/q-2;+2/b59-51-,59-52-,60-53-,60-55-,61-54-,61-56-,62-57-,62-58-;.
What are the key properties of 5-(4-bromophenyl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide;nickel(2+)?
5-(4-bromophenyl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide;nickel(2+) has a molecular weight of 1086.97 g/mol, XLogP of 19.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-10,15,20-tris(3,5-ditert-butylphenyl)porphyrin-22,24-diide;nickel(2+) is sourced from PubChem (CID 10606142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).