dibromonickel;3,11-ditert-butyl-3,11-diaza-17,18-diazanidatricyclo[11.3.1.15,9]octadeca-1(16),14-diene

C22H38Br2N4Ni-2 — CID 6393981

IUPACdibromonickel;3,11-ditert-butyl-3,11-diaza-17,18-diazanidatricyclo[11.3.1.15,9]octadeca-1(16),14-diene
SMILESBr[Ni]Br.CC(C)(C)N1CC2=CC=CC(CN(C(C)(C)C)CC3CCCC(C1)[N-]3)[N-]2
InChIInChI=1S/C22H38N4.2BrH.Ni/c1-21(2,3)25-13-17-9-7-11-19(23-17)15-26(22(4,5)6)16-20-12-8-10-18(14-25)24-20;;;/h7,9,11,17-18,20H,8,10,12-16H2,1-6H3;2*1H;/q-2;;;+2/p-2
InChIKeyWGQVVFPEVYGRRJ-UHFFFAOYSA-L
MW577.08 g/mol
LogP6.38
Rot. Bonds

About dibromonickel;3,11-ditert-butyl-3,11-diaza-17,18-diazanidatricyclo[11.3.1.15,9]octadeca-1(16),14-diene

dibromonickel;3,11-ditert-butyl-3,11-diaza-17,18-diazanidatricyclo[11.3.1.15,9]octadeca-1(16),14-diene (PubChem CID 6393981) has the molecular formula C22H38Br2N4Ni-2 and a molecular weight of 577.08 g/mol. Its IUPAC name is dibromonickel;3,11-ditert-butyl-3,11-diaza-17,18-diazanidatricyclo[11.3.1.15,9]octadeca-1(16),14-diene.

Molecular Properties

Compound Namedibromonickel;3,11-ditert-butyl-3,11-diaza-17,18-diazanidatricyclo[11.3.1.15,9]octadeca-1(16),14-diene
PubChem CID6393981
Molecular FormulaC22H38Br2N4Ni-2
Molecular Weight577.08 g/mol
Exact Mass574.08
IUPAC Namedibromonickel;3,11-ditert-butyl-3,11-diaza-17,18-diazanidatricyclo[11.3.1.15,9]octadeca-1(16),14-diene
SMILESBr[Ni]Br.CC(C)(C)N1CC2=CC=CC(CN(C(C)(C)C)CC3CCCC(C1)[N-]3)[N-]2
InChIInChI=1S/C22H38N4.2BrH.Ni/c1-21(2,3)25-13-17-9-7-11-19(23-17)15-26(22(4,5)6)16-20-12-8-10-18(14-25)24-20;;;/h7,9,11,17-18,20H,8,10,12-16H2,1-6H3;2*1H;/q-2;;;+2/p-2
InChIKeyWGQVVFPEVYGRRJ-UHFFFAOYSA-L
XLogP6.38
TPSA34.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.08
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of dibromonickel;3,11-ditert-butyl-3,11-diaza-17,18-diazanidatricyclo[11.3.1.15,9]octadeca-1(16),14-diene?
The IUPAC name of dibromonickel;3,11-ditert-butyl-3,11-diaza-17,18-diazanidatricyclo[11.3.1.15,9]octadeca-1(16),14-diene (CID 6393981) is dibromonickel;3,11-ditert-butyl-3,11-diaza-17,18-diazanidatricyclo[11.3.1.15,9]octadeca-1(16),14-diene.
What is the SMILES notation for dibromonickel;3,11-ditert-butyl-3,11-diaza-17,18-diazanidatricyclo[11.3.1.15,9]octadeca-1(16),14-diene?
The canonical SMILES for dibromonickel;3,11-ditert-butyl-3,11-diaza-17,18-diazanidatricyclo[11.3.1.15,9]octadeca-1(16),14-diene is Br[Ni]Br.CC(C)(C)N1CC2=CC=CC(CN(C(C)(C)C)CC3CCCC(C1)[N-]3)[N-]2.
What is the InChIKey of dibromonickel;3,11-ditert-butyl-3,11-diaza-17,18-diazanidatricyclo[11.3.1.15,9]octadeca-1(16),14-diene?
The InChIKey is WGQVVFPEVYGRRJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H38N4.2BrH.Ni/c1-21(2,3)25-13-17-9-7-11-19(23-17)15-26(22(4,5)6)16-20-12-8-10-18(14-25)24-20;;;/h7,9,11,17-18,20H,8,10,12-16H2,1-6H3;2*1H;/q-2;;;+2/p-2.
What are the key properties of dibromonickel;3,11-ditert-butyl-3,11-diaza-17,18-diazanidatricyclo[11.3.1.15,9]octadeca-1(16),14-diene?
dibromonickel;3,11-ditert-butyl-3,11-diaza-17,18-diazanidatricyclo[11.3.1.15,9]octadeca-1(16),14-diene has a molecular weight of 577.08 g/mol, XLogP of 6.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibromonickel;3,11-ditert-butyl-3,11-diaza-17,18-diazanidatricyclo[11.3.1.15,9]octadeca-1(16),14-diene is sourced from PubChem (CID 6393981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).