dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane

C27H33Cl2CuN3 — CID 11307142

IUPACdichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
SMILESCl[Cu]Cl.c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H33N3.2ClH.Cu/c1-4-10-25(11-5-1)22-28-16-18-29(23-26-12-6-2-7-13-26)20-21-30(19-17-28)24-27-14-8-3-9-15-27;;;/h1-15H,16-24H2;2*1H;/q;;;+2/p-2
InChIKeyLRVNDELQVOVHCM-UHFFFAOYSA-L
MW534.03 g/mol
LogP5.88
Rot. Bonds6

About dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane

dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane (PubChem CID 11307142) has the molecular formula C27H33Cl2CuN3 and a molecular weight of 534.03 g/mol. Its IUPAC name is dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane.

Molecular Properties

Compound Namedichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
PubChem CID11307142
Molecular FormulaC27H33Cl2CuN3
Molecular Weight534.03 g/mol
Exact Mass532.13
IUPAC Namedichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
SMILESCl[Cu]Cl.c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H33N3.2ClH.Cu/c1-4-10-25(11-5-1)22-28-16-18-29(23-26-12-6-2-7-13-26)20-21-30(19-17-28)24-27-14-8-3-9-15-27;;;/h1-15H,16-24H2;2*1H;/q;;;+2/p-2
InChIKeyLRVNDELQVOVHCM-UHFFFAOYSA-L
XLogP5.88
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.03
LogP ≤ 55.88
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 dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane?
The IUPAC name of dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane (CID 11307142) is dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane.
What is the SMILES notation for dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane?
The canonical SMILES for dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane is Cl[Cu]Cl.c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane?
The InChIKey is LRVNDELQVOVHCM-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H33N3.2ClH.Cu/c1-4-10-25(11-5-1)22-28-16-18-29(23-26-12-6-2-7-13-26)20-21-30(19-17-28)24-27-14-8-3-9-15-27;;;/h1-15H,16-24H2;2*1H;/q;;;+2/p-2.
What are the key properties of dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane?
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane has a molecular weight of 534.03 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane is sourced from PubChem (CID 11307142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).