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

C56H54N4O12 — CID 135485771

IUPAC5,10,15,20-tetrakis(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1cc(OC)c(-c2c3nc(c(-c4c(OC)cc(OC)cc4OC)c4ccc([nH]4)c(-c4c(OC)cc(OC)cc4OC)c4nc(c(-c5c(OC)cc(OC)cc5OC)c5ccc2[nH]5)C=C4)C=C3)c(OC)c1
InChIInChI=1S/C56H54N4O12/c1-61-29-21-41(65-5)53(42(22-29)66-6)49-33-13-15-35(57-33)50(54-43(67-7)23-30(62-2)24-44(54)68-8)37-17-19-39(59-37)52(56-47(71-11)27-32(64-4)28-48(56)72-12)40-20-18-38(60-40)51(36-16-14-34(49)58-36)55-45(69-9)25-31(63-3)26-46(55)70-10/h13-28,57,60H,1-12H3/b49-33+,49-34+,50-35+,50-37+,51-36+,51-38+,52-39+,52-40+
InChIKeyZDEXDKATKXYUNN-KJLUJLEZSA-N
MW975.06 g/mol
LogP11.43
Rot. Bonds16

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

5,10,15,20-tetrakis(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin (PubChem CID 135485771) has the molecular formula C56H54N4O12 and a molecular weight of 975.06 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin
PubChem CID135485771
Molecular FormulaC56H54N4O12
Molecular Weight975.06 g/mol
Exact Mass974.37
IUPAC Name5,10,15,20-tetrakis(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1cc(OC)c(-c2c3nc(c(-c4c(OC)cc(OC)cc4OC)c4ccc([nH]4)c(-c4c(OC)cc(OC)cc4OC)c4nc(c(-c5c(OC)cc(OC)cc5OC)c5ccc2[nH]5)C=C4)C=C3)c(OC)c1
InChIInChI=1S/C56H54N4O12/c1-61-29-21-41(65-5)53(42(22-29)66-6)49-33-13-15-35(57-33)50(54-43(67-7)23-30(62-2)24-44(54)68-8)37-17-19-39(59-37)52(56-47(71-11)27-32(64-4)28-48(56)72-12)40-20-18-38(60-40)51(36-16-14-34(49)58-36)55-45(69-9)25-31(63-3)26-46(55)70-10/h13-28,57,60H,1-12H3/b49-33+,49-34+,50-35+,50-37+,51-36+,51-38+,52-39+,52-40+
InChIKeyZDEXDKATKXYUNN-KJLUJLEZSA-N
XLogP11.43
TPSA168.12 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.06
LogP ≤ 511.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin (CID 135485771) is 5,10,15,20-tetrakis(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin is COc1cc(OC)c(-c2c3nc(c(-c4c(OC)cc(OC)cc4OC)c4ccc([nH]4)c(-c4c(OC)cc(OC)cc4OC)c4nc(c(-c5c(OC)cc(OC)cc5OC)c5ccc2[nH]5)C=C4)C=C3)c(OC)c1.
What is the InChIKey of 5,10,15,20-tetrakis(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin?
The InChIKey is ZDEXDKATKXYUNN-KJLUJLEZSA-N. The full InChI is InChI=1S/C56H54N4O12/c1-61-29-21-41(65-5)53(42(22-29)66-6)49-33-13-15-35(57-33)50(54-43(67-7)23-30(62-2)24-44(54)68-8)37-17-19-39(59-37)52(56-47(71-11)27-32(64-4)28-48(56)72-12)40-20-18-38(60-40)51(36-16-14-34(49)58-36)55-45(69-9)25-31(63-3)26-46(55)70-10/h13-28,57,60H,1-12H3/b49-33+,49-34+,50-35+,50-37+,51-36+,51-38+,52-39+,52-40+.
What are the key properties of 5,10,15,20-tetrakis(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin?
5,10,15,20-tetrakis(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin has a molecular weight of 975.06 g/mol, XLogP of 11.43, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(2,4,6-trimethoxyphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135485771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).