tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate

C46H36O8 — CID 134962471

IUPACtetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2c(ccc3c2ccc2c4ccc5ccccc5c4c(C(=O)OCC)c(C(=O)OCC)c23)c2ccc3ccccc3c12
InChIInChI=1S/C46H36O8/c1-5-51-43(47)39-35-27-15-11-9-13-25(27)17-19-29(35)31-21-24-34-33(37(31)41(39)45(49)53-7-3)23-22-32-30-20-18-26-14-10-12-16-28(26)36(30)40(44(48)52-6-2)42(38(32)34)46(50)54-8-4/h9-24H,5-8H2,1-4H3
InChIKeyXBFKZOZXPPZBPK-UHFFFAOYSA-N
MW716.79 g/mol
LogP10.47
Rot. Bonds8

About tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate

tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate (PubChem CID 134962471) has the molecular formula C46H36O8 and a molecular weight of 716.79 g/mol. Its IUPAC name is tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
PubChem CID134962471
Molecular FormulaC46H36O8
Molecular Weight716.79 g/mol
Exact Mass716.24
IUPAC Nametetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2c(ccc3c2ccc2c4ccc5ccccc5c4c(C(=O)OCC)c(C(=O)OCC)c23)c2ccc3ccccc3c12
InChIInChI=1S/C46H36O8/c1-5-51-43(47)39-35-27-15-11-9-13-25(27)17-19-29(35)31-21-24-34-33(37(31)41(39)45(49)53-7-3)23-22-32-30-20-18-26-14-10-12-16-28(26)36(30)40(44(48)52-6-2)42(38(32)34)46(50)54-8-4/h9-24H,5-8H2,1-4H3
InChIKeyXBFKZOZXPPZBPK-UHFFFAOYSA-N
XLogP10.47
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.79
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate?
The IUPAC name of tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate (CID 134962471) is tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate.
What is the SMILES notation for tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate?
The canonical SMILES for tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate is CCOC(=O)c1c(C(=O)OCC)c2c(ccc3c2ccc2c4ccc5ccccc5c4c(C(=O)OCC)c(C(=O)OCC)c23)c2ccc3ccccc3c12.
What is the InChIKey of tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate?
The InChIKey is XBFKZOZXPPZBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36O8/c1-5-51-43(47)39-35-27-15-11-9-13-25(27)17-19-29(35)31-21-24-34-33(37(31)41(39)45(49)53-7-3)23-22-32-30-20-18-26-14-10-12-16-28(26)36(30)40(44(48)52-6-2)42(38(32)34)46(50)54-8-4/h9-24H,5-8H2,1-4H3.
What are the key properties of tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate?
tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate has a molecular weight of 716.79 g/mol, XLogP of 10.47, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate is sourced from PubChem (CID 134962471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).