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

C37H36N2OSi — CID 21131708

IUPAC2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine
SMILESCC(=N\c1c2ccccc2cc2ccccc12)/C(CCCO[Si](C)(C)C)=N/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C37H36N2OSi/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/b38-26+,39-35+
InChIKeyVDVGDEYEXGWLHF-BANUFFRDSA-N
MW552.79 g/mol
LogP10.80
Rot. Bonds8

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

2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine (PubChem CID 21131708) has the molecular formula C37H36N2OSi and a molecular weight of 552.79 g/mol. Its IUPAC name is 2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine
PubChem CID21131708
Molecular FormulaC37H36N2OSi
Molecular Weight552.79 g/mol
Exact Mass552.26
IUPAC Name2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine
SMILESCC(=N\c1c2ccccc2cc2ccccc12)/C(CCCO[Si](C)(C)C)=N/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C37H36N2OSi/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/b38-26+,39-35+
InChIKeyVDVGDEYEXGWLHF-BANUFFRDSA-N
XLogP10.80
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.79
LogP ≤ 510.80
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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Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine?
The IUPAC name of 2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine (CID 21131708) is 2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine.
What is the SMILES notation for 2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine?
The canonical SMILES for 2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine is 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?
The InChIKey is VDVGDEYEXGWLHF-BANUFFRDSA-N. The full InChI is InChI=1S/C37H36N2OSi/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/b38-26+,39-35+.
What are the key properties of 2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine?
2-N,3-N-di(anthracen-9-yl)-6-trimethylsilyloxyhexane-2,3-diimine has a molecular weight of 552.79 g/mol, XLogP of 10.80, 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 is sourced from PubChem (CID 21131708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).