10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)-22,24-dihydro-21H-porphyrin-2-one

C68H77BrN4O — CID 10582057

IUPAC10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)-22,24-dihydro-21H-porphyrin-2-one
SMILESCC(C)(C)c1cc(/C2=C3\C=CC(=N3)/C(c3ccc(Br)cc3)=c3/cc/c([nH]3)=C(\c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C3=CC(=O)/C(=C(\c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc2[nH]4)N3)cc(C(C)(C)C)c1
InChIInChI=1S/C68H77BrN4O/c1-63(2,3)43-29-40(30-44(35-43)64(4,5)6)59-52-25-23-50(70-52)58(39-19-21-49(69)22-20-39)51-24-26-54(71-51)60(41-31-45(65(7,8)9)36-46(32-41)66(10,11)12)56-38-57(74)62(73-56)61(55-28-27-53(59)72-55)42-33-47(67(13,14)15)37-48(34-42)68(16,17)18/h19-38,71-73H,1-18H3/b58-51-,59-52-,60-54-,62-61-
InChIKeyXDXLFWJEHDAJCJ-FGOMKZIASA-N
MW1046.29 g/mol
LogP15.59
Rot. Bonds4

About 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)-22,24-dihydro-21H-porphyrin-2-one

10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)-22,24-dihydro-21H-porphyrin-2-one (PubChem CID 10582057) has the molecular formula C68H77BrN4O and a molecular weight of 1046.29 g/mol. Its IUPAC name is 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)-22,24-dihydro-21H-porphyrin-2-one.

Molecular Properties

Compound Name10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)-22,24-dihydro-21H-porphyrin-2-one
PubChem CID10582057
Molecular FormulaC68H77BrN4O
Molecular Weight1046.29 g/mol
Exact Mass1044.53
IUPAC Name10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)-22,24-dihydro-21H-porphyrin-2-one
SMILESCC(C)(C)c1cc(/C2=C3\C=CC(=N3)/C(c3ccc(Br)cc3)=c3/cc/c([nH]3)=C(\c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C3=CC(=O)/C(=C(\c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc2[nH]4)N3)cc(C(C)(C)C)c1
InChIInChI=1S/C68H77BrN4O/c1-63(2,3)43-29-40(30-44(35-43)64(4,5)6)59-52-25-23-50(70-52)58(39-19-21-49(69)22-20-39)51-24-26-54(71-51)60(41-31-45(65(7,8)9)36-46(32-41)66(10,11)12)56-38-57(74)62(73-56)61(55-28-27-53(59)72-55)42-33-47(67(13,14)15)37-48(34-42)68(16,17)18/h19-38,71-73H,1-18H3/b58-51-,59-52-,60-54-,62-61-
InChIKeyXDXLFWJEHDAJCJ-FGOMKZIASA-N
XLogP15.59
TPSA73.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.29
LogP ≤ 515.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)-22,24-dihydro-21H-porphyrin-2-one?
The IUPAC name of 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)-22,24-dihydro-21H-porphyrin-2-one (CID 10582057) is 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)-22,24-dihydro-21H-porphyrin-2-one.
What is the SMILES notation for 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)-22,24-dihydro-21H-porphyrin-2-one?
The canonical SMILES for 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)-22,24-dihydro-21H-porphyrin-2-one is CC(C)(C)c1cc(/C2=C3\C=CC(=N3)/C(c3ccc(Br)cc3)=c3/cc/c([nH]3)=C(\c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C3=CC(=O)/C(=C(\c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc2[nH]4)N3)cc(C(C)(C)C)c1.
What is the InChIKey of 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)-22,24-dihydro-21H-porphyrin-2-one?
The InChIKey is XDXLFWJEHDAJCJ-FGOMKZIASA-N. The full InChI is InChI=1S/C68H77BrN4O/c1-63(2,3)43-29-40(30-44(35-43)64(4,5)6)59-52-25-23-50(70-52)58(39-19-21-49(69)22-20-39)51-24-26-54(71-51)60(41-31-45(65(7,8)9)36-46(32-41)66(10,11)12)56-38-57(74)62(73-56)61(55-28-27-53(59)72-55)42-33-47(67(13,14)15)37-48(34-42)68(16,17)18/h19-38,71-73H,1-18H3/b58-51-,59-52-,60-54-,62-61-.
What are the key properties of 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)-22,24-dihydro-21H-porphyrin-2-one?
10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)-22,24-dihydro-21H-porphyrin-2-one has a molecular weight of 1046.29 g/mol, XLogP of 15.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-bromophenyl)-5,15,20-tris(3,5-ditert-butylphenyl)-22,24-dihydro-21H-porphyrin-2-one is sourced from PubChem (CID 10582057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).