15,24-dibenzyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene-14,25-dione

C49H66N4O2 — CID 162657522

IUPAC15,24-dibenzyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene-14,25-dione
SMILESO=C1CCCCCNCc2ccc(cc2)Cc2ccc(cc2)CNCCCCCC(=O)N(Cc2ccccc2)CCCCCCCCN1Cc1ccccc1
InChIInChI=1S/C49H66N4O2/c54-48-23-13-7-15-33-50-38-44-29-25-42(26-30-44)37-43-27-31-45(32-28-43)39-51-34-16-8-14-24-49(55)53(41-47-21-11-6-12-22-47)36-18-4-2-1-3-17-35-52(48)40-46-19-9-5-10-20-46/h5-6,9-12,19-22,25-32,50-51H,1-4,7-8,13-18,23-24,33-41H2
InChIKeyOXCYURXLPDSLCM-UHFFFAOYSA-N
MW743.09 g/mol
LogP9.99
Rot. Bonds4

About 15,24-dibenzyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene-14,25-dione

15,24-dibenzyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene-14,25-dione (PubChem CID 162657522) has the molecular formula C49H66N4O2 and a molecular weight of 743.09 g/mol. Its IUPAC name is 15,24-dibenzyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene-14,25-dione.

Molecular Properties

Compound Name15,24-dibenzyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene-14,25-dione
PubChem CID162657522
Molecular FormulaC49H66N4O2
Molecular Weight743.09 g/mol
Exact Mass742.52
IUPAC Name15,24-dibenzyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene-14,25-dione
SMILESO=C1CCCCCNCc2ccc(cc2)Cc2ccc(cc2)CNCCCCCC(=O)N(Cc2ccccc2)CCCCCCCCN1Cc1ccccc1
InChIInChI=1S/C49H66N4O2/c54-48-23-13-7-15-33-50-38-44-29-25-42(26-30-44)37-43-27-31-45(32-28-43)39-51-34-16-8-14-24-49(55)53(41-47-21-11-6-12-22-47)36-18-4-2-1-3-17-35-52(48)40-46-19-9-5-10-20-46/h5-6,9-12,19-22,25-32,50-51H,1-4,7-8,13-18,23-24,33-41H2
InChIKeyOXCYURXLPDSLCM-UHFFFAOYSA-N
XLogP9.99
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.09
LogP ≤ 59.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 15,24-dibenzyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene-14,25-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,24-dibenzyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene-14,25-dione?
The IUPAC name of 15,24-dibenzyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene-14,25-dione (CID 162657522) is 15,24-dibenzyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene-14,25-dione.
What is the SMILES notation for 15,24-dibenzyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene-14,25-dione?
The canonical SMILES for 15,24-dibenzyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene-14,25-dione is O=C1CCCCCNCc2ccc(cc2)Cc2ccc(cc2)CNCCCCCC(=O)N(Cc2ccccc2)CCCCCCCCN1Cc1ccccc1.
What is the InChIKey of 15,24-dibenzyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene-14,25-dione?
The InChIKey is OXCYURXLPDSLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H66N4O2/c54-48-23-13-7-15-33-50-38-44-29-25-42(26-30-44)37-43-27-31-45(32-28-43)39-51-34-16-8-14-24-49(55)53(41-47-21-11-6-12-22-47)36-18-4-2-1-3-17-35-52(48)40-46-19-9-5-10-20-46/h5-6,9-12,19-22,25-32,50-51H,1-4,7-8,13-18,23-24,33-41H2.
What are the key properties of 15,24-dibenzyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene-14,25-dione?
15,24-dibenzyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene-14,25-dione has a molecular weight of 743.09 g/mol, XLogP of 9.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15,24-dibenzyl-8,15,24,31-tetrazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaene-14,25-dione is sourced from PubChem (CID 162657522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).