3,7,11-tribenzyl-3,7,11-triazabicyclo[11.2.2]heptadeca-1(15),13,16-triene

C35H41N3 — CID 101181237

IUPAC3,7,11-tribenzyl-3,7,11-triazabicyclo[11.2.2]heptadeca-1(15),13,16-triene
SMILESc1ccc(CN2CCCN(Cc3ccccc3)Cc3ccc(cc3)CN(Cc3ccccc3)CCC2)cc1
InChIInChI=1S/C35H41N3/c1-4-12-31(13-5-1)26-36-22-10-24-37(27-32-14-6-2-7-15-32)29-34-18-20-35(21-19-34)30-38(25-11-23-36)28-33-16-8-3-9-17-33/h1-9,12-21H,10-11,22-30H2
InChIKeyZWOXCWLTEDDBIF-UHFFFAOYSA-N
MW503.73 g/mol
LogP6.99
Rot. Bonds6

About 3,7,11-tribenzyl-3,7,11-triazabicyclo[11.2.2]heptadeca-1(15),13,16-triene

3,7,11-tribenzyl-3,7,11-triazabicyclo[11.2.2]heptadeca-1(15),13,16-triene (PubChem CID 101181237) has the molecular formula C35H41N3 and a molecular weight of 503.73 g/mol. Its IUPAC name is 3,7,11-tribenzyl-3,7,11-triazabicyclo[11.2.2]heptadeca-1(15),13,16-triene.

Molecular Properties

Compound Name3,7,11-tribenzyl-3,7,11-triazabicyclo[11.2.2]heptadeca-1(15),13,16-triene
PubChem CID101181237
Molecular FormulaC35H41N3
Molecular Weight503.73 g/mol
Exact Mass503.33
IUPAC Name3,7,11-tribenzyl-3,7,11-triazabicyclo[11.2.2]heptadeca-1(15),13,16-triene
SMILESc1ccc(CN2CCCN(Cc3ccccc3)Cc3ccc(cc3)CN(Cc3ccccc3)CCC2)cc1
InChIInChI=1S/C35H41N3/c1-4-12-31(13-5-1)26-36-22-10-24-37(27-32-14-6-2-7-15-32)29-34-18-20-35(21-19-34)30-38(25-11-23-36)28-33-16-8-3-9-17-33/h1-9,12-21H,10-11,22-30H2
InChIKeyZWOXCWLTEDDBIF-UHFFFAOYSA-N
XLogP6.99
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.73
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,7,11-tribenzyl-3,7,11-triazabicyclo[11.2.2]heptadeca-1(15),13,16-triene?
The IUPAC name of 3,7,11-tribenzyl-3,7,11-triazabicyclo[11.2.2]heptadeca-1(15),13,16-triene (CID 101181237) is 3,7,11-tribenzyl-3,7,11-triazabicyclo[11.2.2]heptadeca-1(15),13,16-triene.
What is the SMILES notation for 3,7,11-tribenzyl-3,7,11-triazabicyclo[11.2.2]heptadeca-1(15),13,16-triene?
The canonical SMILES for 3,7,11-tribenzyl-3,7,11-triazabicyclo[11.2.2]heptadeca-1(15),13,16-triene is c1ccc(CN2CCCN(Cc3ccccc3)Cc3ccc(cc3)CN(Cc3ccccc3)CCC2)cc1.
What is the InChIKey of 3,7,11-tribenzyl-3,7,11-triazabicyclo[11.2.2]heptadeca-1(15),13,16-triene?
The InChIKey is ZWOXCWLTEDDBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3/c1-4-12-31(13-5-1)26-36-22-10-24-37(27-32-14-6-2-7-15-32)29-34-18-20-35(21-19-34)30-38(25-11-23-36)28-33-16-8-3-9-17-33/h1-9,12-21H,10-11,22-30H2.
What are the key properties of 3,7,11-tribenzyl-3,7,11-triazabicyclo[11.2.2]heptadeca-1(15),13,16-triene?
3,7,11-tribenzyl-3,7,11-triazabicyclo[11.2.2]heptadeca-1(15),13,16-triene has a molecular weight of 503.73 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-tribenzyl-3,7,11-triazabicyclo[11.2.2]heptadeca-1(15),13,16-triene is sourced from PubChem (CID 101181237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).