diethyl 3,13-diethyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxylate

C34H42N4O4 — CID 45113283

IUPACdiethyl 3,13-diethyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxylate
SMILESCCOC(=O)c1c(CC)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)CC5(C)C)c(CC)c4C(=O)OCC)CC3(C)C
InChIInChI=1S/C34H42N4O4/c1-9-21-23-15-27-33(5,6)18-20(35-27)14-26-30(32(40)42-12-4)22(10-2)24(38-26)16-28-34(7,8)17-19(36-28)13-25(37-23)29(21)31(39)41-11-3/h13-16,37-38H,9-12,17-18H2,1-8H3/b19-13-,20-14-,23-15-,24-16-,25-13-,26-14-,27-15-,28-16-
InChIKeyQUSDRDAFDLFLOE-YRGOUKMESA-N
MW570.73 g/mol
LogP6.83
Rot. Bonds6

About diethyl 3,13-diethyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxylate

diethyl 3,13-diethyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxylate (PubChem CID 45113283) has the molecular formula C34H42N4O4 and a molecular weight of 570.73 g/mol. Its IUPAC name is diethyl 3,13-diethyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,13-diethyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxylate
PubChem CID45113283
Molecular FormulaC34H42N4O4
Molecular Weight570.73 g/mol
Exact Mass570.32
IUPAC Namediethyl 3,13-diethyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxylate
SMILESCCOC(=O)c1c(CC)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)CC5(C)C)c(CC)c4C(=O)OCC)CC3(C)C
InChIInChI=1S/C34H42N4O4/c1-9-21-23-15-27-33(5,6)18-20(35-27)14-26-30(32(40)42-12-4)22(10-2)24(38-26)16-28-34(7,8)17-19(36-28)13-25(37-23)29(21)31(39)41-11-3/h13-16,37-38H,9-12,17-18H2,1-8H3/b19-13-,20-14-,23-15-,24-16-,25-13-,26-14-,27-15-,28-16-
InChIKeyQUSDRDAFDLFLOE-YRGOUKMESA-N
XLogP6.83
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze diethyl 3,13-diethyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxylate with MolForge

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Related Compounds

diethyl 3,13-diethyl-8,8,18,18-tetramethyl-7,17,21,23-tetrahydroporphyrin-2,12-dicarboxylate
CID 134265555
ethyl 3,13-diethyl-10-methoxy-7,7,17,17-tetramethyl-12-(4-methyl-1,3-dioxetan-2-yl)-8,18,21,23-tetrahydroporphyrin-2-carboxylate
CID 71110479
ethyl 12-ethyl-10-methoxy-7,7,17,17-tetramethyl-3,13-diphenyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate
CID 153308997
8,18-dibromo-3,3,7,13,13,17-hexamethyl-2,12,22,24-tetrahydroporphyrin
CID 71076679
methyl 13-bromo-10-methoxy-3,7,7,12,17,17-hexamethyl-8,18,21,23-tetrahydroporphyrin-2-carboxylate
CID 167678894
ethyl 5-ethyl-2-hydroxy-4-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 135431328
diethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate
CID 176550892
methyl 11-[18-(11-methoxy-11-oxoundecyl)-3,7,8,10,13,13,17-heptamethyl-21,24-dihydro-12H-porphyrin-2-yl]undecanoate
CID 11657888
ethyl 2,4,6-triethylbenzoate
CID 12702183
ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate
CID 59868739
ethyl 5-[6-(5-ethoxycarbonyl-3,4-diethyl-1H-pyrrol-2-yl)-2-pyridinyl]-3,4-diethyl-1H-pyrrole-2-carboxylate
CID 101411468
tetraethyl 14,29-bis[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-13,15,28,30,31,33-hexaethyl-3,10,18,25,32,34-hexazapentacyclo[25.3.1.15,8.112,16.120,23]tetratriaconta-1(31),5,7,12(33),13,15,20,22,27,29-decaene-6,7,21,22-tetracarboxylate
CID 122222758

Frequently Asked Questions

What is the IUPAC name of diethyl 3,13-diethyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxylate?
The IUPAC name of diethyl 3,13-diethyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxylate (CID 45113283) is diethyl 3,13-diethyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxylate.
What is the SMILES notation for diethyl 3,13-diethyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxylate?
The canonical SMILES for diethyl 3,13-diethyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxylate is CCOC(=O)c1c(CC)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)CC5(C)C)c(CC)c4C(=O)OCC)CC3(C)C.
What is the InChIKey of diethyl 3,13-diethyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxylate?
The InChIKey is QUSDRDAFDLFLOE-YRGOUKMESA-N. The full InChI is InChI=1S/C34H42N4O4/c1-9-21-23-15-27-33(5,6)18-20(35-27)14-26-30(32(40)42-12-4)22(10-2)24(38-26)16-28-34(7,8)17-19(36-28)13-25(37-23)29(21)31(39)41-11-3/h13-16,37-38H,9-12,17-18H2,1-8H3/b19-13-,20-14-,23-15-,24-16-,25-13-,26-14-,27-15-,28-16-.
What are the key properties of diethyl 3,13-diethyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxylate?
diethyl 3,13-diethyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxylate has a molecular weight of 570.73 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,13-diethyl-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2,12-dicarboxylate is sourced from PubChem (CID 45113283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).