5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin

C56H52N4 — CID 5482022

IUPAC5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin
SMILESCc1cc(C)c(/C2=C3\C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC2=N3)c(C)c1
InChIInChI=1S/C56H52N4/c1-29-21-33(5)49(34(6)22-29)53-41-13-15-43(57-41)54(50-35(7)23-30(2)24-36(50)8)45-17-19-47(59-45)56(52-39(11)27-32(4)28-40(52)12)48-20-18-46(60-48)55(44-16-14-42(53)58-44)51-37(9)25-31(3)26-38(51)10/h13-28H,1-12H3/b53-41+,53-42+,54-43+,54-45+,55-44+,55-46+,56-47+,56-48+
InChIKeyBQKUBYAZHXLDOE-RNWYWIMESA-N
MW781.06 g/mol
LogP13.39
Rot. Bonds4

About 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin

5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin (PubChem CID 5482022) has the molecular formula C56H52N4 and a molecular weight of 781.06 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin
PubChem CID5482022
Molecular FormulaC56H52N4
Molecular Weight781.06 g/mol
Exact Mass780.42
IUPAC Name5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin
SMILESCc1cc(C)c(/C2=C3\C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC2=N3)c(C)c1
InChIInChI=1S/C56H52N4/c1-29-21-33(5)49(34(6)22-29)53-41-13-15-43(57-41)54(50-35(7)23-30(2)24-36(50)8)45-17-19-47(59-45)56(52-39(11)27-32(4)28-40(52)12)48-20-18-46(60-48)55(44-16-14-42(53)58-44)51-37(9)25-31(3)26-38(51)10/h13-28H,1-12H3/b53-41+,53-42+,54-43+,54-45+,55-44+,55-46+,56-47+,56-48+
InChIKeyBQKUBYAZHXLDOE-RNWYWIMESA-N
XLogP13.39
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.06
LogP ≤ 513.39
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(2,4,6-trimethylphenyl)porphyrin?
The IUPAC name of 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin (CID 5482022) is 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin is Cc1cc(C)c(/C2=C3\C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC(=N3)/C(c3c(C)cc(C)cc3C)=C3/C=CC2=N3)c(C)c1.
What is the InChIKey of 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin?
The InChIKey is BQKUBYAZHXLDOE-RNWYWIMESA-N. The full InChI is InChI=1S/C56H52N4/c1-29-21-33(5)49(34(6)22-29)53-41-13-15-43(57-41)54(50-35(7)23-30(2)24-36(50)8)45-17-19-47(59-45)56(52-39(11)27-32(4)28-40(52)12)48-20-18-46(60-48)55(44-16-14-42(53)58-44)51-37(9)25-31(3)26-38(51)10/h13-28H,1-12H3/b53-41+,53-42+,54-43+,54-45+,55-44+,55-46+,56-47+,56-48+.
What are the key properties of 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin?
5,10,15,20-tetrakis(2,4,6-trimethylphenyl)porphyrin has a molecular weight of 781.06 g/mol, XLogP of 13.39, 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(2,4,6-trimethylphenyl)porphyrin is sourced from PubChem (CID 5482022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).