5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin

C56H54N4O12 — CID 135410161

IUPAC5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1cc(-c2c3nc(c(-c4cc(OC)c(OC)c(OC)c4)c4ccc([nH]4)c(-c4cc(OC)c(OC)c(OC)c4)c4nc(c(-c5cc(OC)c(OC)c(OC)c5)c5ccc2[nH]5)C=C4)C=C3)cc(OC)c1OC
InChIInChI=1S/C56H54N4O12/c1-61-41-21-29(22-42(62-2)53(41)69-9)49-33-13-15-35(57-33)50(30-23-43(63-3)54(70-10)44(24-30)64-4)37-17-19-39(59-37)52(32-27-47(67-7)56(72-12)48(28-32)68-8)40-20-18-38(60-40)51(36-16-14-34(49)58-36)31-25-45(65-5)55(71-11)46(26-31)66-6/h13-28,57,60H,1-12H3/b49-33-,49-34-,50-35-,50-37-,51-36-,51-38-,52-39-,52-40-
InChIKeyWVYQOJACJYPRCF-ZNTHPLPZSA-N
MW975.06 g/mol
LogP11.43
Rot. Bonds16

About 5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin

5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin (PubChem CID 135410161) has the molecular formula C56H54N4O12 and a molecular weight of 975.06 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
PubChem CID135410161
Molecular FormulaC56H54N4O12
Molecular Weight975.06 g/mol
Exact Mass974.37
IUPAC Name5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
SMILESCOc1cc(-c2c3nc(c(-c4cc(OC)c(OC)c(OC)c4)c4ccc([nH]4)c(-c4cc(OC)c(OC)c(OC)c4)c4nc(c(-c5cc(OC)c(OC)c(OC)c5)c5ccc2[nH]5)C=C4)C=C3)cc(OC)c1OC
InChIInChI=1S/C56H54N4O12/c1-61-41-21-29(22-42(62-2)53(41)69-9)49-33-13-15-35(57-33)50(30-23-43(63-3)54(70-10)44(24-30)64-4)37-17-19-39(59-37)52(32-27-47(67-7)56(72-12)48(28-32)68-8)40-20-18-38(60-40)51(36-16-14-34(49)58-36)31-25-45(65-5)55(71-11)46(26-31)66-6/h13-28,57,60H,1-12H3/b49-33-,49-34-,50-35-,50-37-,51-36-,51-38-,52-39-,52-40-
InChIKeyWVYQOJACJYPRCF-ZNTHPLPZSA-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(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin (CID 135410161) is 5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin is COc1cc(-c2c3nc(c(-c4cc(OC)c(OC)c(OC)c4)c4ccc([nH]4)c(-c4cc(OC)c(OC)c(OC)c4)c4nc(c(-c5cc(OC)c(OC)c(OC)c5)c5ccc2[nH]5)C=C4)C=C3)cc(OC)c1OC.
What is the InChIKey of 5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?
The InChIKey is WVYQOJACJYPRCF-ZNTHPLPZSA-N. The full InChI is InChI=1S/C56H54N4O12/c1-61-41-21-29(22-42(62-2)53(41)69-9)49-33-13-15-35(57-33)50(30-23-43(63-3)54(70-10)44(24-30)64-4)37-17-19-39(59-37)52(32-27-47(67-7)56(72-12)48(28-32)68-8)40-20-18-38(60-40)51(36-16-14-34(49)58-36)31-25-45(65-5)55(71-11)46(26-31)66-6/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(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin?
5,10,15,20-tetrakis(3,4,5-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(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135410161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).