10,19-dibenzyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9,20-dione

C42H60N4O2 — CID 162644069

IUPAC10,19-dibenzyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9,20-dione
SMILESO=C1CCCCCNCc2ccc(cc2)CNCCCCCC(=O)N(Cc2ccccc2)CCCCCCCCN1Cc1ccccc1
InChIInChI=1S/C42H60N4O2/c47-41-23-13-7-15-29-43-33-37-25-27-38(28-26-37)34-44-30-16-8-14-24-42(48)46(36-40-21-11-6-12-22-40)32-18-4-2-1-3-17-31-45(41)35-39-19-9-5-10-20-39/h5-6,9-12,19-22,25-28,43-44H,1-4,7-8,13-18,23-24,29-36H2
InChIKeyFWHGXAVKRXWJSP-UHFFFAOYSA-N
MW652.97 g/mol
LogP8.40
Rot. Bonds4

About 10,19-dibenzyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9,20-dione

10,19-dibenzyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9,20-dione (PubChem CID 162644069) has the molecular formula C42H60N4O2 and a molecular weight of 652.97 g/mol. Its IUPAC name is 10,19-dibenzyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9,20-dione.

Molecular Properties

Compound Name10,19-dibenzyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9,20-dione
PubChem CID162644069
Molecular FormulaC42H60N4O2
Molecular Weight652.97 g/mol
Exact Mass652.47
IUPAC Name10,19-dibenzyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9,20-dione
SMILESO=C1CCCCCNCc2ccc(cc2)CNCCCCCC(=O)N(Cc2ccccc2)CCCCCCCCN1Cc1ccccc1
InChIInChI=1S/C42H60N4O2/c47-41-23-13-7-15-29-43-33-37-25-27-38(28-26-37)34-44-30-16-8-14-24-42(48)46(36-40-21-11-6-12-22-40)32-18-4-2-1-3-17-31-45(41)35-39-19-9-5-10-20-39/h5-6,9-12,19-22,25-28,43-44H,1-4,7-8,13-18,23-24,29-36H2
InChIKeyFWHGXAVKRXWJSP-UHFFFAOYSA-N
XLogP8.40
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.97
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 68741582
CID 68742556
CID 68742556
CID 880904
CID 880904
CID 11983346
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CID 11168182
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CID 2826774
CID 2826774
CID 220495
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CID 4079537
CID 4079537

Frequently Asked Questions

What is the IUPAC name of 10,19-dibenzyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9,20-dione?
The IUPAC name of 10,19-dibenzyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9,20-dione (CID 162644069) is 10,19-dibenzyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9,20-dione.
What is the SMILES notation for 10,19-dibenzyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9,20-dione?
The canonical SMILES for 10,19-dibenzyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9,20-dione is O=C1CCCCCNCc2ccc(cc2)CNCCCCCC(=O)N(Cc2ccccc2)CCCCCCCCN1Cc1ccccc1.
What is the InChIKey of 10,19-dibenzyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9,20-dione?
The InChIKey is FWHGXAVKRXWJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N4O2/c47-41-23-13-7-15-29-43-33-37-25-27-38(28-26-37)34-44-30-16-8-14-24-42(48)46(36-40-21-11-6-12-22-40)32-18-4-2-1-3-17-31-45(41)35-39-19-9-5-10-20-39/h5-6,9-12,19-22,25-28,43-44H,1-4,7-8,13-18,23-24,29-36H2.
What are the key properties of 10,19-dibenzyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9,20-dione?
10,19-dibenzyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9,20-dione has a molecular weight of 652.97 g/mol, XLogP of 8.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,19-dibenzyl-3,10,19,26-tetrazabicyclo[26.2.2]dotriaconta-1(30),28,31-triene-9,20-dione is sourced from PubChem (CID 162644069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).