2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine;dibromonickel

C37H36Br2N2NiOSi — CID 21131707

IUPAC2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine;dibromonickel
SMILESBr[Ni]Br.CC(=N\c1c2ccccc2cc2ccccc12)/C(CCCO[Si](C)(C)C)=N/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C37H36N2OSi.2BrH.Ni/c1-26(38-36-31-18-9-5-14-27(31)24-28-15-6-10-19-32(28)36)35(22-13-23-40-41(2,3)4)39-37-33-20-11-7-16-29(33)25-30-17-8-12-21-34(30)37;;;/h5-12,14-21,24-25H,13,22-23H2,1-4H3;2*1H;/q;;;+2/p-2/b38-26+,39-35+;;;
InChIKeyLDQHJCXJQMRMEI-FNBGLGLOSA-L
MW771.30 g/mol
LogP12.48
Rot. Bonds8

About 2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine;dibromonickel

2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine;dibromonickel (PubChem CID 21131707) has the molecular formula C37H36Br2N2NiOSi and a molecular weight of 771.30 g/mol. Its IUPAC name is 2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine;dibromonickel.

Molecular Properties

Compound Name2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine;dibromonickel
PubChem CID21131707
Molecular FormulaC37H36Br2N2NiOSi
Molecular Weight771.30 g/mol
Exact Mass768.03
IUPAC Name2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine;dibromonickel
SMILESBr[Ni]Br.CC(=N\c1c2ccccc2cc2ccccc12)/C(CCCO[Si](C)(C)C)=N/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C37H36N2OSi.2BrH.Ni/c1-26(38-36-31-18-9-5-14-27(31)24-28-15-6-10-19-32(28)36)35(22-13-23-40-41(2,3)4)39-37-33-20-11-7-16-29(33)25-30-17-8-12-21-34(30)37;;;/h5-12,14-21,24-25H,13,22-23H2,1-4H3;2*1H;/q;;;+2/p-2/b38-26+,39-35+;;;
InChIKeyLDQHJCXJQMRMEI-FNBGLGLOSA-L
XLogP12.48
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.30
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-N,3-N-bis(4-bromo-2,6-dimethylphenyl)-6-trimethylsilyloxyhexane-2,3-diimine
CID 21131746
4-N,5-N-bis(2,6-dimethylphenyl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine;dibromonickel
CID 24941636
4-N,5-N-bis(4-chloro-2,6-dimethylphenyl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine
CID 21131748
N-anthracen-9-yl-1-[6-(N-anthracen-9-yl-C-methylcarbonimidoyl)-2-pyridinyl]ethanimine
CID 89292539
benzo[a]anthracene;hydrobromide
CID 159787028
pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 160736098
tris(naphtho[1,2-b]phenanthrene);bis(pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene)
CID 160566024
1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-naphthalen-1-ylethanimine;dichloroiron
CID 20701711
naphtho[1,2-b]phenanthrene
CID 5889
phenanthrene-2,3-diol
CID 23048019
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911
CID 157090523
CID 157090523

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine;dibromonickel?
The IUPAC name of 2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine;dibromonickel (CID 21131707) is 2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine;dibromonickel.
What is the SMILES notation for 2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine;dibromonickel?
The canonical SMILES for 2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine;dibromonickel is Br[Ni]Br.CC(=N\c1c2ccccc2cc2ccccc12)/C(CCCO[Si](C)(C)C)=N/c1c2ccccc2cc2ccccc12.
What is the InChIKey of 2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine;dibromonickel?
The InChIKey is LDQHJCXJQMRMEI-FNBGLGLOSA-L. The full InChI is InChI=1S/C37H36N2OSi.2BrH.Ni/c1-26(38-36-31-18-9-5-14-27(31)24-28-15-6-10-19-32(28)36)35(22-13-23-40-41(2,3)4)39-37-33-20-11-7-16-29(33)25-30-17-8-12-21-34(30)37;;;/h5-12,14-21,24-25H,13,22-23H2,1-4H3;2*1H;/q;;;+2/p-2/b38-26+,39-35+;;;.
What are the key properties of 2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine;dibromonickel?
2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine;dibromonickel has a molecular weight of 771.30 g/mol, XLogP of 12.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine;dibromonickel is sourced from PubChem (CID 21131707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).