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

C34H42N4O4 — CID 134265555

IUPACdiethyl 3,13-diethyl-8,8,18,18-tetramethyl-7,17,21,23-tetrahydroporphyrin-2,12-dicarboxylate
SMILESCCOC(=O)c1c(CC)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)(C)C5)c(CC)c4C(=O)OCC)C(C)(C)C3
InChIInChI=1S/C34H42N4O4/c1-9-21-23-13-19-17-33(5,6)28(35-19)16-26-30(32(40)42-12-4)22(10-2)24(38-26)14-20-18-34(7,8)27(36-20)15-25(37-23)29(21)31(39)41-11-3/h13-16,37-38H,9-12,17-18H2,1-8H3/b19-13-,20-14-,23-13-,24-14-,25-15-,26-16-,27-15-,28-16-
InChIKeyRZYZNQJIWJXYSD-RGQTZQPPSA-N
MW570.73 g/mol
LogP6.83
Rot. Bonds6

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

diethyl 3,13-diethyl-8,8,18,18-tetramethyl-7,17,21,23-tetrahydroporphyrin-2,12-dicarboxylate (PubChem CID 134265555) has the molecular formula C34H42N4O4 and a molecular weight of 570.73 g/mol. Its IUPAC name is diethyl 3,13-diethyl-8,8,18,18-tetramethyl-7,17,21,23-tetrahydroporphyrin-2,12-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,13-diethyl-8,8,18,18-tetramethyl-7,17,21,23-tetrahydroporphyrin-2,12-dicarboxylate
PubChem CID134265555
Molecular FormulaC34H42N4O4
Molecular Weight570.73 g/mol
Exact Mass570.32
IUPAC Namediethyl 3,13-diethyl-8,8,18,18-tetramethyl-7,17,21,23-tetrahydroporphyrin-2,12-dicarboxylate
SMILESCCOC(=O)c1c(CC)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)(C)C5)c(CC)c4C(=O)OCC)C(C)(C)C3
InChIInChI=1S/C34H42N4O4/c1-9-21-23-13-19-17-33(5,6)28(35-19)16-26-30(32(40)42-12-4)22(10-2)24(38-26)14-20-18-34(7,8)27(36-20)15-25(37-23)29(21)31(39)41-11-3/h13-16,37-38H,9-12,17-18H2,1-8H3/b19-13-,20-14-,23-13-,24-14-,25-15-,26-16-,27-15-,28-16-
InChIKeyRZYZNQJIWJXYSD-RGQTZQPPSA-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

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Frequently Asked Questions

What is the IUPAC name of diethyl 3,13-diethyl-8,8,18,18-tetramethyl-7,17,21,23-tetrahydroporphyrin-2,12-dicarboxylate?
The IUPAC name of diethyl 3,13-diethyl-8,8,18,18-tetramethyl-7,17,21,23-tetrahydroporphyrin-2,12-dicarboxylate (CID 134265555) is diethyl 3,13-diethyl-8,8,18,18-tetramethyl-7,17,21,23-tetrahydroporphyrin-2,12-dicarboxylate.
What is the SMILES notation for diethyl 3,13-diethyl-8,8,18,18-tetramethyl-7,17,21,23-tetrahydroporphyrin-2,12-dicarboxylate?
The canonical SMILES for diethyl 3,13-diethyl-8,8,18,18-tetramethyl-7,17,21,23-tetrahydroporphyrin-2,12-dicarboxylate is CCOC(=O)c1c(CC)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)(C)C5)c(CC)c4C(=O)OCC)C(C)(C)C3.
What is the InChIKey of diethyl 3,13-diethyl-8,8,18,18-tetramethyl-7,17,21,23-tetrahydroporphyrin-2,12-dicarboxylate?
The InChIKey is RZYZNQJIWJXYSD-RGQTZQPPSA-N. The full InChI is InChI=1S/C34H42N4O4/c1-9-21-23-13-19-17-33(5,6)28(35-19)16-26-30(32(40)42-12-4)22(10-2)24(38-26)14-20-18-34(7,8)27(36-20)15-25(37-23)29(21)31(39)41-11-3/h13-16,37-38H,9-12,17-18H2,1-8H3/b19-13-,20-14-,23-13-,24-14-,25-15-,26-16-,27-15-,28-16-.
What are the key properties of diethyl 3,13-diethyl-8,8,18,18-tetramethyl-7,17,21,23-tetrahydroporphyrin-2,12-dicarboxylate?
diethyl 3,13-diethyl-8,8,18,18-tetramethyl-7,17,21,23-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-8,8,18,18-tetramethyl-7,17,21,23-tetrahydroporphyrin-2,12-dicarboxylate is sourced from PubChem (CID 134265555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).