tetraethyl 6,12-bis(4-methoxyphenyl)-3,9-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate

C48H50N2O10 — CID 73212305

IUPACtetraethyl 6,12-bis(4-methoxyphenyl)-3,9-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate
SMILESCCOC(=O)C12C(c3ccc(OC)cc3)C3(C(=O)OCC)C4N(c5ccccc5)C1C1(C(=O)OCC)C(c5ccc(OC)cc5)C4(C(=O)OCC)C3N(c3ccccc3)C21
InChIInChI=1S/C48H50N2O10/c1-7-57-41(51)45-35(29-21-25-33(55-5)26-22-29)46(42(52)58-8-2)39-48(44(54)60-10-4)36(30-23-27-34(56-6)28-24-30)47(43(53)59-9-3,37(45)49(39)31-17-13-11-14-18-31)38(45)50(40(46)48)32-19-15-12-16-20-32/h11-28,35-40H,7-10H2,1-6H3
InChIKeyUODPPPWZXXJMFZ-UHFFFAOYSA-N
MW814.93 g/mol
LogP6.32
Rot. Bonds14

About tetraethyl 6,12-bis(4-methoxyphenyl)-3,9-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate

tetraethyl 6,12-bis(4-methoxyphenyl)-3,9-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate (PubChem CID 73212305) has the molecular formula C48H50N2O10 and a molecular weight of 814.93 g/mol. Its IUPAC name is tetraethyl 6,12-bis(4-methoxyphenyl)-3,9-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 6,12-bis(4-methoxyphenyl)-3,9-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate
PubChem CID73212305
Molecular FormulaC48H50N2O10
Molecular Weight814.93 g/mol
Exact Mass814.35
IUPAC Nametetraethyl 6,12-bis(4-methoxyphenyl)-3,9-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate
SMILESCCOC(=O)C12C(c3ccc(OC)cc3)C3(C(=O)OCC)C4N(c5ccccc5)C1C1(C(=O)OCC)C(c5ccc(OC)cc5)C4(C(=O)OCC)C3N(c3ccccc3)C21
InChIInChI=1S/C48H50N2O10/c1-7-57-41(51)45-35(29-21-25-33(55-5)26-22-29)46(42(52)58-8-2)39-48(44(54)60-10-4)36(30-23-27-34(56-6)28-24-30)47(43(53)59-9-3,37(45)49(39)31-17-13-11-14-18-31)38(45)50(40(46)48)32-19-15-12-16-20-32/h11-28,35-40H,7-10H2,1-6H3
InChIKeyUODPPPWZXXJMFZ-UHFFFAOYSA-N
XLogP6.32
TPSA130.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.93
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tetraethyl 6,12-bis(4-methoxyphenyl)-3,9-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetraethyl 6,12-bis(4-methoxyphenyl)-3,9-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate?
The IUPAC name of tetraethyl 6,12-bis(4-methoxyphenyl)-3,9-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate (CID 73212305) is tetraethyl 6,12-bis(4-methoxyphenyl)-3,9-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate.
What is the SMILES notation for tetraethyl 6,12-bis(4-methoxyphenyl)-3,9-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate?
The canonical SMILES for tetraethyl 6,12-bis(4-methoxyphenyl)-3,9-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate is CCOC(=O)C12C(c3ccc(OC)cc3)C3(C(=O)OCC)C4N(c5ccccc5)C1C1(C(=O)OCC)C(c5ccc(OC)cc5)C4(C(=O)OCC)C3N(c3ccccc3)C21.
What is the InChIKey of tetraethyl 6,12-bis(4-methoxyphenyl)-3,9-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate?
The InChIKey is UODPPPWZXXJMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N2O10/c1-7-57-41(51)45-35(29-21-25-33(55-5)26-22-29)46(42(52)58-8-2)39-48(44(54)60-10-4)36(30-23-27-34(56-6)28-24-30)47(43(53)59-9-3,37(45)49(39)31-17-13-11-14-18-31)38(45)50(40(46)48)32-19-15-12-16-20-32/h11-28,35-40H,7-10H2,1-6H3.
What are the key properties of tetraethyl 6,12-bis(4-methoxyphenyl)-3,9-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate?
tetraethyl 6,12-bis(4-methoxyphenyl)-3,9-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate has a molecular weight of 814.93 g/mol, XLogP of 6.32, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 6,12-bis(4-methoxyphenyl)-3,9-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5,7,11-tetracarboxylate is sourced from PubChem (CID 73212305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).