ethyl 2-[22,23,24-tribenzyl-5,10,15,20-tetrakis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)porphyrin-21-yl]acetate

C101H116N4O6 — CID 101220870

IUPACethyl 2-[22,23,24-tribenzyl-5,10,15,20-tetrakis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)porphyrin-21-yl]acetate
SMILESCCOC(=O)Cn1c2ccc1C(=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)c1ccc(n1Cc1ccccc1)C(=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)c1ccc(n1Cc1ccccc1)C(=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)c1ccc(n1Cc1ccccc1)C2=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C101H116N4O6/c1-26-111-85(106)61-105-83-48-49-84(105)89(68-56-75(100(20,21)22)93(110)76(57-68)101(23,24)25)82-47-45-80(104(82)60-64-40-34-29-35-41-64)87(66-52-71(96(8,9)10)91(108)72(53-66)97(11,12)13)78-43-42-77(102(78)58-62-36-30-27-31-37-62)86(65-50-69(94(2,3)4)90(107)70(51-65)95(5,6)7)79-44-46-81(103(79)59-63-38-32-28-33-39-63)88(83)67-54-73(98(14,15)16)92(109)74(55-67)99(17,18)19/h27-57H,26,58-61H2,1-25H3
InChIKeyZBACPDJMRULDOS-UHFFFAOYSA-N
MW1482.06 g/mol
LogP23.23
Rot. Bonds9

About ethyl 2-[22,23,24-tribenzyl-5,10,15,20-tetrakis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)porphyrin-21-yl]acetate

ethyl 2-[22,23,24-tribenzyl-5,10,15,20-tetrakis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)porphyrin-21-yl]acetate (PubChem CID 101220870) has the molecular formula C101H116N4O6 and a molecular weight of 1482.06 g/mol. Its IUPAC name is ethyl 2-[22,23,24-tribenzyl-5,10,15,20-tetrakis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)porphyrin-21-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[22,23,24-tribenzyl-5,10,15,20-tetrakis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)porphyrin-21-yl]acetate
PubChem CID101220870
Molecular FormulaC101H116N4O6
Molecular Weight1482.06 g/mol
Exact Mass1480.89
IUPAC Nameethyl 2-[22,23,24-tribenzyl-5,10,15,20-tetrakis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)porphyrin-21-yl]acetate
SMILESCCOC(=O)Cn1c2ccc1C(=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)c1ccc(n1Cc1ccccc1)C(=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)c1ccc(n1Cc1ccccc1)C(=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)c1ccc(n1Cc1ccccc1)C2=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C101H116N4O6/c1-26-111-85(106)61-105-83-48-49-84(105)89(68-56-75(100(20,21)22)93(110)76(57-68)101(23,24)25)82-47-45-80(104(82)60-64-40-34-29-35-41-64)87(66-52-71(96(8,9)10)91(108)72(53-66)97(11,12)13)78-43-42-77(102(78)58-62-36-30-27-31-37-62)86(65-50-69(94(2,3)4)90(107)70(51-65)95(5,6)7)79-44-46-81(103(79)59-63-38-32-28-33-39-63)88(83)67-54-73(98(14,15)16)92(109)74(55-67)99(17,18)19/h27-57H,26,58-61H2,1-25H3
InChIKeyZBACPDJMRULDOS-UHFFFAOYSA-N
XLogP23.23
TPSA114.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001482.06
LogP ≤ 523.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[22,23,24-tribenzyl-5,10,15,20-tetrakis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)porphyrin-21-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[22,23,24-tribenzyl-5,10,15,20-tetrakis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)porphyrin-21-yl]acetate?
The IUPAC name of ethyl 2-[22,23,24-tribenzyl-5,10,15,20-tetrakis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)porphyrin-21-yl]acetate (CID 101220870) is ethyl 2-[22,23,24-tribenzyl-5,10,15,20-tetrakis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)porphyrin-21-yl]acetate.
What is the SMILES notation for ethyl 2-[22,23,24-tribenzyl-5,10,15,20-tetrakis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)porphyrin-21-yl]acetate?
The canonical SMILES for ethyl 2-[22,23,24-tribenzyl-5,10,15,20-tetrakis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)porphyrin-21-yl]acetate is CCOC(=O)Cn1c2ccc1C(=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)c1ccc(n1Cc1ccccc1)C(=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)c1ccc(n1Cc1ccccc1)C(=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)c1ccc(n1Cc1ccccc1)C2=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of ethyl 2-[22,23,24-tribenzyl-5,10,15,20-tetrakis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)porphyrin-21-yl]acetate?
The InChIKey is ZBACPDJMRULDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H116N4O6/c1-26-111-85(106)61-105-83-48-49-84(105)89(68-56-75(100(20,21)22)93(110)76(57-68)101(23,24)25)82-47-45-80(104(82)60-64-40-34-29-35-41-64)87(66-52-71(96(8,9)10)91(108)72(53-66)97(11,12)13)78-43-42-77(102(78)58-62-36-30-27-31-37-62)86(65-50-69(94(2,3)4)90(107)70(51-65)95(5,6)7)79-44-46-81(103(79)59-63-38-32-28-33-39-63)88(83)67-54-73(98(14,15)16)92(109)74(55-67)99(17,18)19/h27-57H,26,58-61H2,1-25H3.
What are the key properties of ethyl 2-[22,23,24-tribenzyl-5,10,15,20-tetrakis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)porphyrin-21-yl]acetate?
ethyl 2-[22,23,24-tribenzyl-5,10,15,20-tetrakis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)porphyrin-21-yl]acetate has a molecular weight of 1482.06 g/mol, XLogP of 23.23, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[22,23,24-tribenzyl-5,10,15,20-tetrakis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)porphyrin-21-yl]acetate is sourced from PubChem (CID 101220870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).