5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin

C76H92N4 — CID 87330571

IUPAC5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin
SMILESCC(C)(C)c1cc(/C2=C3\C=CC(=N3)/C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)=C3/C=CC(=N3)/C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)=C3/C=CC(=N3)/C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)=C3/C=CC2=N3)cc(C(C)(C)C)c1
InChIInChI=1S/C76H92N4/c1-69(2,3)49-33-45(34-50(41-49)70(4,5)6)65-57-25-27-59(77-57)66(46-35-51(71(7,8)9)42-52(36-46)72(10,11)12)61-29-31-63(79-61)68(48-39-55(75(19,20)21)44-56(40-48)76(22,23)24)64-32-30-62(80-64)67(60-28-26-58(65)78-60)47-37-53(73(13,14)15)43-54(38-47)74(16,17)18/h25-44H,1-24H3/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-
InChIKeyIVLMYHDAFKLGPG-ZOUHOBQGSA-N
MW1061.60 g/mol
LogP20.07
Rot. Bonds4

About 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin

5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin (PubChem CID 87330571) has the molecular formula C76H92N4 and a molecular weight of 1061.60 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin
PubChem CID87330571
Molecular FormulaC76H92N4
Molecular Weight1061.60 g/mol
Exact Mass1060.73
IUPAC Name5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin
SMILESCC(C)(C)c1cc(/C2=C3\C=CC(=N3)/C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)=C3/C=CC(=N3)/C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)=C3/C=CC(=N3)/C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)=C3/C=CC2=N3)cc(C(C)(C)C)c1
InChIInChI=1S/C76H92N4/c1-69(2,3)49-33-45(34-50(41-49)70(4,5)6)65-57-25-27-59(77-57)66(46-35-51(71(7,8)9)42-52(36-46)72(10,11)12)61-29-31-63(79-61)68(48-39-55(75(19,20)21)44-56(40-48)76(22,23)24)64-32-30-62(80-64)67(60-28-26-58(65)78-60)47-37-53(73(13,14)15)43-54(38-47)74(16,17)18/h25-44H,1-24H3/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-
InChIKeyIVLMYHDAFKLGPG-ZOUHOBQGSA-N
XLogP20.07
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.60
LogP ≤ 520.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin?
The IUPAC name of 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin (CID 87330571) is 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin is CC(C)(C)c1cc(/C2=C3\C=CC(=N3)/C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)=C3/C=CC(=N3)/C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)=C3/C=CC(=N3)/C(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)=C3/C=CC2=N3)cc(C(C)(C)C)c1.
What is the InChIKey of 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin?
The InChIKey is IVLMYHDAFKLGPG-ZOUHOBQGSA-N. The full InChI is InChI=1S/C76H92N4/c1-69(2,3)49-33-45(34-50(41-49)70(4,5)6)65-57-25-27-59(77-57)66(46-35-51(71(7,8)9)42-52(36-46)72(10,11)12)61-29-31-63(79-61)68(48-39-55(75(19,20)21)44-56(40-48)76(22,23)24)64-32-30-62(80-64)67(60-28-26-58(65)78-60)47-37-53(73(13,14)15)43-54(38-47)74(16,17)18/h25-44H,1-24H3/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-.
What are the key properties of 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin?
5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin has a molecular weight of 1061.60 g/mol, XLogP of 20.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(3,5-ditert-butylphenyl)porphyrin is sourced from PubChem (CID 87330571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).