14,23-dibenzyl-7,14,23,30-tetrazatricyclo[30.2.2.22,5]octatriaconta-1(35),2(38),3,5(37),32(36),33-hexaene-13,24-dione

C48H64N4O2 — CID 162667871

IUPAC14,23-dibenzyl-7,14,23,30-tetrazatricyclo[30.2.2.22,5]octatriaconta-1(35),2(38),3,5(37),32(36),33-hexaene-13,24-dione
SMILESO=C1CCCCCNCc2ccc(cc2)-c2ccc(cc2)CNCCCCCC(=O)N(Cc2ccccc2)CCCCCCCCN1Cc1ccccc1
InChIInChI=1S/C48H64N4O2/c53-47-23-13-7-15-33-49-37-41-25-29-45(30-26-41)46-31-27-42(28-32-46)38-50-34-16-8-14-24-48(54)52(40-44-21-11-6-12-22-44)36-18-4-2-1-3-17-35-51(47)39-43-19-9-5-10-20-43/h5-6,9-12,19-22,25-32,49-50H,1-4,7-8,13-18,23-24,33-40H2
InChIKeyZDRXODKITUOMRY-UHFFFAOYSA-N
MW729.07 g/mol
LogP10.07
Rot. Bonds4

About 14,23-dibenzyl-7,14,23,30-tetrazatricyclo[30.2.2.22,5]octatriaconta-1(35),2(38),3,5(37),32(36),33-hexaene-13,24-dione

14,23-dibenzyl-7,14,23,30-tetrazatricyclo[30.2.2.22,5]octatriaconta-1(35),2(38),3,5(37),32(36),33-hexaene-13,24-dione (PubChem CID 162667871) has the molecular formula C48H64N4O2 and a molecular weight of 729.07 g/mol. Its IUPAC name is 14,23-dibenzyl-7,14,23,30-tetrazatricyclo[30.2.2.22,5]octatriaconta-1(35),2(38),3,5(37),32(36),33-hexaene-13,24-dione.

Molecular Properties

Compound Name14,23-dibenzyl-7,14,23,30-tetrazatricyclo[30.2.2.22,5]octatriaconta-1(35),2(38),3,5(37),32(36),33-hexaene-13,24-dione
PubChem CID162667871
Molecular FormulaC48H64N4O2
Molecular Weight729.07 g/mol
Exact Mass728.50
IUPAC Name14,23-dibenzyl-7,14,23,30-tetrazatricyclo[30.2.2.22,5]octatriaconta-1(35),2(38),3,5(37),32(36),33-hexaene-13,24-dione
SMILESO=C1CCCCCNCc2ccc(cc2)-c2ccc(cc2)CNCCCCCC(=O)N(Cc2ccccc2)CCCCCCCCN1Cc1ccccc1
InChIInChI=1S/C48H64N4O2/c53-47-23-13-7-15-33-49-37-41-25-29-45(30-26-41)46-31-27-42(28-32-46)38-50-34-16-8-14-24-48(54)52(40-44-21-11-6-12-22-44)36-18-4-2-1-3-17-35-51(47)39-43-19-9-5-10-20-43/h5-6,9-12,19-22,25-32,49-50H,1-4,7-8,13-18,23-24,33-40H2
InChIKeyZDRXODKITUOMRY-UHFFFAOYSA-N
XLogP10.07
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.07
LogP ≤ 510.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 14,23-dibenzyl-7,14,23,30-tetrazatricyclo[30.2.2.22,5]octatriaconta-1(35),2(38),3,5(37),32(36),33-hexaene-13,24-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,23-dibenzyl-7,14,23,30-tetrazatricyclo[30.2.2.22,5]octatriaconta-1(35),2(38),3,5(37),32(36),33-hexaene-13,24-dione?
The IUPAC name of 14,23-dibenzyl-7,14,23,30-tetrazatricyclo[30.2.2.22,5]octatriaconta-1(35),2(38),3,5(37),32(36),33-hexaene-13,24-dione (CID 162667871) is 14,23-dibenzyl-7,14,23,30-tetrazatricyclo[30.2.2.22,5]octatriaconta-1(35),2(38),3,5(37),32(36),33-hexaene-13,24-dione.
What is the SMILES notation for 14,23-dibenzyl-7,14,23,30-tetrazatricyclo[30.2.2.22,5]octatriaconta-1(35),2(38),3,5(37),32(36),33-hexaene-13,24-dione?
The canonical SMILES for 14,23-dibenzyl-7,14,23,30-tetrazatricyclo[30.2.2.22,5]octatriaconta-1(35),2(38),3,5(37),32(36),33-hexaene-13,24-dione is O=C1CCCCCNCc2ccc(cc2)-c2ccc(cc2)CNCCCCCC(=O)N(Cc2ccccc2)CCCCCCCCN1Cc1ccccc1.
What is the InChIKey of 14,23-dibenzyl-7,14,23,30-tetrazatricyclo[30.2.2.22,5]octatriaconta-1(35),2(38),3,5(37),32(36),33-hexaene-13,24-dione?
The InChIKey is ZDRXODKITUOMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64N4O2/c53-47-23-13-7-15-33-49-37-41-25-29-45(30-26-41)46-31-27-42(28-32-46)38-50-34-16-8-14-24-48(54)52(40-44-21-11-6-12-22-44)36-18-4-2-1-3-17-35-51(47)39-43-19-9-5-10-20-43/h5-6,9-12,19-22,25-32,49-50H,1-4,7-8,13-18,23-24,33-40H2.
What are the key properties of 14,23-dibenzyl-7,14,23,30-tetrazatricyclo[30.2.2.22,5]octatriaconta-1(35),2(38),3,5(37),32(36),33-hexaene-13,24-dione?
14,23-dibenzyl-7,14,23,30-tetrazatricyclo[30.2.2.22,5]octatriaconta-1(35),2(38),3,5(37),32(36),33-hexaene-13,24-dione has a molecular weight of 729.07 g/mol, XLogP of 10.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14,23-dibenzyl-7,14,23,30-tetrazatricyclo[30.2.2.22,5]octatriaconta-1(35),2(38),3,5(37),32(36),33-hexaene-13,24-dione is sourced from PubChem (CID 162667871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).