5,10,15-tris(3,5-ditert-butylphenyl)porphyrin

C62H72N4 — CID 68978180

IUPAC5,10,15-tris(3,5-ditert-butylphenyl)porphyrin
SMILESCC(C)(C)c1cc(/C2=C3\C=CC(=N3)/C=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/C62H72N4/c1-57(2,3)40-27-37(28-41(33-40)58(4,5)6)54-48-21-19-46(63-48)36-47-20-22-49(64-47)55(38-29-42(59(7,8)9)34-43(30-38)60(10,11)12)51-24-26-53(66-51)56(52-25-23-50(54)65-52)39-31-44(61(13,14)15)35-45(32-39)62(16,17)18/h19-36H,1-18H3/b46-36-,47-36-,54-48-,54-50-,55-49-,55-51-,56-52-,56-53-
InChIKeyXPPIGVXATJQLHJ-JPWVWUTESA-N
MW873.29 g/mol
LogP15.95
Rot. Bonds3

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

5,10,15-tris(3,5-ditert-butylphenyl)porphyrin (PubChem CID 68978180) has the molecular formula C62H72N4 and a molecular weight of 873.29 g/mol. Its IUPAC name is 5,10,15-tris(3,5-ditert-butylphenyl)porphyrin.

Molecular Properties

Compound Name5,10,15-tris(3,5-ditert-butylphenyl)porphyrin
PubChem CID68978180
Molecular FormulaC62H72N4
Molecular Weight873.29 g/mol
Exact Mass872.58
IUPAC Name5,10,15-tris(3,5-ditert-butylphenyl)porphyrin
SMILESCC(C)(C)c1cc(/C2=C3\C=CC(=N3)/C=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/C62H72N4/c1-57(2,3)40-27-37(28-41(33-40)58(4,5)6)54-48-21-19-46(63-48)36-47-20-22-49(64-47)55(38-29-42(59(7,8)9)34-43(30-38)60(10,11)12)51-24-26-53(66-51)56(52-25-23-50(54)65-52)39-31-44(61(13,14)15)35-45(32-39)62(16,17)18/h19-36H,1-18H3/b46-36-,47-36-,54-48-,54-50-,55-49-,55-51-,56-52-,56-53-
InChIKeyXPPIGVXATJQLHJ-JPWVWUTESA-N
XLogP15.95
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.29
LogP ≤ 515.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris(3,5-ditert-butylphenyl)porphyrin?
The IUPAC name of 5,10,15-tris(3,5-ditert-butylphenyl)porphyrin (CID 68978180) is 5,10,15-tris(3,5-ditert-butylphenyl)porphyrin.
What is the SMILES notation for 5,10,15-tris(3,5-ditert-butylphenyl)porphyrin?
The canonical SMILES for 5,10,15-tris(3,5-ditert-butylphenyl)porphyrin is CC(C)(C)c1cc(/C2=C3\C=CC(=N3)/C=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-tris(3,5-ditert-butylphenyl)porphyrin?
The InChIKey is XPPIGVXATJQLHJ-JPWVWUTESA-N. The full InChI is InChI=1S/C62H72N4/c1-57(2,3)40-27-37(28-41(33-40)58(4,5)6)54-48-21-19-46(63-48)36-47-20-22-49(64-47)55(38-29-42(59(7,8)9)34-43(30-38)60(10,11)12)51-24-26-53(66-51)56(52-25-23-50(54)65-52)39-31-44(61(13,14)15)35-45(32-39)62(16,17)18/h19-36H,1-18H3/b46-36-,47-36-,54-48-,54-50-,55-49-,55-51-,56-52-,56-53-.
What are the key properties of 5,10,15-tris(3,5-ditert-butylphenyl)porphyrin?
5,10,15-tris(3,5-ditert-butylphenyl)porphyrin has a molecular weight of 873.29 g/mol, XLogP of 15.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-tris(3,5-ditert-butylphenyl)porphyrin is sourced from PubChem (CID 68978180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).