4-N,5-N-bis(2-methylnaphthalen-1-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine

C36H48N2O2Si2 — CID 21131740

IUPAC4-N,5-N-bis(2-methylnaphthalen-1-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine
SMILESCc1ccc2ccccc2c1/N=C(CCCO[Si](C)(C)C)/C(CCCO[Si](C)(C)C)=N/c1c(C)ccc2ccccc12
InChIInChI=1S/C36H48N2O2Si2/c1-27-21-23-29-15-9-11-17-31(29)35(27)37-33(19-13-25-39-41(3,4)5)34(20-14-26-40-42(6,7)8)38-36-28(2)22-24-30-16-10-12-18-32(30)36/h9-12,15-18,21-24H,13-14,19-20,25-26H2,1-8H3/b37-33+,38-34+
InChIKeyGBTCLZLIGLFKCU-YEQLPCBTSA-N
MW596.96 g/mol
LogP10.72
Rot. Bonds13

About 4-N,5-N-bis(2-methylnaphthalen-1-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine

4-N,5-N-bis(2-methylnaphthalen-1-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine (PubChem CID 21131740) has the molecular formula C36H48N2O2Si2 and a molecular weight of 596.96 g/mol. Its IUPAC name is 4-N,5-N-bis(2-methylnaphthalen-1-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine.

Molecular Properties

Compound Name4-N,5-N-bis(2-methylnaphthalen-1-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine
PubChem CID21131740
Molecular FormulaC36H48N2O2Si2
Molecular Weight596.96 g/mol
Exact Mass596.33
IUPAC Name4-N,5-N-bis(2-methylnaphthalen-1-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine
SMILESCc1ccc2ccccc2c1/N=C(CCCO[Si](C)(C)C)/C(CCCO[Si](C)(C)C)=N/c1c(C)ccc2ccccc12
InChIInChI=1S/C36H48N2O2Si2/c1-27-21-23-29-15-9-11-17-31(29)35(27)37-33(19-13-25-39-41(3,4)5)34(20-14-26-40-42(6,7)8)38-36-28(2)22-24-30-16-10-12-18-32(30)36/h9-12,15-18,21-24H,13-14,19-20,25-26H2,1-8H3/b37-33+,38-34+
InChIKeyGBTCLZLIGLFKCU-YEQLPCBTSA-N
XLogP10.72
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.96
LogP ≤ 510.72
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-N,5-N-bis(2-methylnaphthalen-1-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine?
The IUPAC name of 4-N,5-N-bis(2-methylnaphthalen-1-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine (CID 21131740) is 4-N,5-N-bis(2-methylnaphthalen-1-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine.
What is the SMILES notation for 4-N,5-N-bis(2-methylnaphthalen-1-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine?
The canonical SMILES for 4-N,5-N-bis(2-methylnaphthalen-1-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine is Cc1ccc2ccccc2c1/N=C(CCCO[Si](C)(C)C)/C(CCCO[Si](C)(C)C)=N/c1c(C)ccc2ccccc12.
What is the InChIKey of 4-N,5-N-bis(2-methylnaphthalen-1-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine?
The InChIKey is GBTCLZLIGLFKCU-YEQLPCBTSA-N. The full InChI is InChI=1S/C36H48N2O2Si2/c1-27-21-23-29-15-9-11-17-31(29)35(27)37-33(19-13-25-39-41(3,4)5)34(20-14-26-40-42(6,7)8)38-36-28(2)22-24-30-16-10-12-18-32(30)36/h9-12,15-18,21-24H,13-14,19-20,25-26H2,1-8H3/b37-33+,38-34+.
What are the key properties of 4-N,5-N-bis(2-methylnaphthalen-1-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine?
4-N,5-N-bis(2-methylnaphthalen-1-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine has a molecular weight of 596.96 g/mol, XLogP of 10.72, 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-bis(2-methylnaphthalen-1-yl)-1,8-bis(trimethylsilyloxy)octane-4,5-diimine is sourced from PubChem (CID 21131740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).