4-N,5-N-di(anthracen-9-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine

C42H48N2O2Si2 — CID 21131706

IUPAC4-N,5-N-di(anthracen-9-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine
SMILESC[Si](C)(C)OCCCC(=N\c1c2ccccc2cc2ccccc12)/C(CCCO[Si](C)(C)C)=N/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C42H48N2O2Si2/c1-47(2,3)45-27-15-25-39(43-41-35-21-11-7-17-31(35)29-32-18-8-12-22-36(32)41)40(26-16-28-46-48(4,5)6)44-42-37-23-13-9-19-33(37)30-34-20-10-14-24-38(34)42/h7-14,17-24,29-30H,15-16,25-28H2,1-6H3/b43-39+,44-40+
InChIKeyPQIBGPRBEIAXFN-UUHCYPSGSA-N
MW669.03 g/mol
LogP12.41
Rot. Bonds13

About 4-N,5-N-di(anthracen-9-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine

4-N,5-N-di(anthracen-9-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine (PubChem CID 21131706) has the molecular formula C42H48N2O2Si2 and a molecular weight of 669.03 g/mol. Its IUPAC name is 4-N,5-N-di(anthracen-9-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine.

Molecular Properties

Compound Name4-N,5-N-di(anthracen-9-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine
PubChem CID21131706
Molecular FormulaC42H48N2O2Si2
Molecular Weight669.03 g/mol
Exact Mass668.33
IUPAC Name4-N,5-N-di(anthracen-9-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine
SMILESC[Si](C)(C)OCCCC(=N\c1c2ccccc2cc2ccccc12)/C(CCCO[Si](C)(C)C)=N/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C42H48N2O2Si2/c1-47(2,3)45-27-15-25-39(43-41-35-21-11-7-17-31(35)29-32-18-8-12-22-36(32)41)40(26-16-28-46-48(4,5)6)44-42-37-23-13-9-19-33(37)30-34-20-10-14-24-38(34)42/h7-14,17-24,29-30H,15-16,25-28H2,1-6H3/b43-39+,44-40+
InChIKeyPQIBGPRBEIAXFN-UUHCYPSGSA-N
XLogP12.41
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.03
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-N,5-N-di(anthracen-9-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine?
The IUPAC name of 4-N,5-N-di(anthracen-9-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine (CID 21131706) is 4-N,5-N-di(anthracen-9-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine.
What is the SMILES notation for 4-N,5-N-di(anthracen-9-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine?
The canonical SMILES for 4-N,5-N-di(anthracen-9-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine is C[Si](C)(C)OCCCC(=N\c1c2ccccc2cc2ccccc12)/C(CCCO[Si](C)(C)C)=N/c1c2ccccc2cc2ccccc12.
What is the InChIKey of 4-N,5-N-di(anthracen-9-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine?
The InChIKey is PQIBGPRBEIAXFN-UUHCYPSGSA-N. The full InChI is InChI=1S/C42H48N2O2Si2/c1-47(2,3)45-27-15-25-39(43-41-35-21-11-7-17-31(35)29-32-18-8-12-22-36(32)41)40(26-16-28-46-48(4,5)6)44-42-37-23-13-9-19-33(37)30-34-20-10-14-24-38(34)42/h7-14,17-24,29-30H,15-16,25-28H2,1-6H3/b43-39+,44-40+.
What are the key properties of 4-N,5-N-di(anthracen-9-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine?
4-N,5-N-di(anthracen-9-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine has a molecular weight of 669.03 g/mol, XLogP of 12.41, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,5-N-di(anthracen-9-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine is sourced from PubChem (CID 21131706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).