5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin

C56H54N4 — CID 135404289

IUPAC5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
SMILESCc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C56H54N4/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/h13-28,57,60H,1-12H3/b53-41+,53-42+,54-43+,54-45+,55-44+,55-46+,56-47+,56-48+
InChIKeyKBIOUJDBIXSYJT-RNWYWIMESA-N
MW783.08 g/mol
LogP15.02
Rot. Bonds4

About 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin

5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin (PubChem CID 135404289) has the molecular formula C56H54N4 and a molecular weight of 783.08 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
PubChem CID135404289
Molecular FormulaC56H54N4
Molecular Weight783.08 g/mol
Exact Mass782.43
IUPAC Name5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
SMILESCc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C56H54N4/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/h13-28,57,60H,1-12H3/b53-41+,53-42+,54-43+,54-45+,55-44+,55-46+,56-47+,56-48+
InChIKeyKBIOUJDBIXSYJT-RNWYWIMESA-N
XLogP15.02
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.08
LogP ≤ 515.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin (CID 135404289) is 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin is Cc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5c(C)cc(C)cc5C)c5ccc2[nH]5)C=C4)C=C3)c(C)c1.
What is the InChIKey of 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin?
The InChIKey is KBIOUJDBIXSYJT-RNWYWIMESA-N. The full InChI is InChI=1S/C56H54N4/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/h13-28,57,60H,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)-21,23-dihydroporphyrin?
5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin has a molecular weight of 783.08 g/mol, XLogP of 15.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135404289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).