N-cyclooctyl-1-[2-(3-methylbutan-2-yloxy)-3,6-diphenylphenyl]methanimine

C32H39NO — CID 122545421

IUPACN-cyclooctyl-1-[2-(3-methylbutan-2-yloxy)-3,6-diphenylphenyl]methanimine
SMILESCC(C)C(C)Oc1c(-c2ccccc2)ccc(-c2ccccc2)c1/C=N/C1CCCCCCC1
InChIInChI=1S/C32H39NO/c1-24(2)25(3)34-32-30(27-17-11-8-12-18-27)22-21-29(26-15-9-7-10-16-26)31(32)23-33-28-19-13-5-4-6-14-20-28/h7-12,15-18,21-25,28H,4-6,13-14,19-20H2,1-3H3/b33-23+
InChIKeyMDNWGMLXPYIMJR-GZZLJNBRSA-N
MW453.67 g/mol
LogP8.98
Rot. Bonds7

About N-cyclooctyl-1-[2-(3-methylbutan-2-yloxy)-3,6-diphenylphenyl]methanimine

N-cyclooctyl-1-[2-(3-methylbutan-2-yloxy)-3,6-diphenylphenyl]methanimine (PubChem CID 122545421) has the molecular formula C32H39NO and a molecular weight of 453.67 g/mol. Its IUPAC name is N-cyclooctyl-1-[2-(3-methylbutan-2-yloxy)-3,6-diphenylphenyl]methanimine.

Molecular Properties

Compound NameN-cyclooctyl-1-[2-(3-methylbutan-2-yloxy)-3,6-diphenylphenyl]methanimine
PubChem CID122545421
Molecular FormulaC32H39NO
Molecular Weight453.67 g/mol
Exact Mass453.30
IUPAC NameN-cyclooctyl-1-[2-(3-methylbutan-2-yloxy)-3,6-diphenylphenyl]methanimine
SMILESCC(C)C(C)Oc1c(-c2ccccc2)ccc(-c2ccccc2)c1/C=N/C1CCCCCCC1
InChIInChI=1S/C32H39NO/c1-24(2)25(3)34-32-30(27-17-11-8-12-18-27)22-21-29(26-15-9-7-10-16-26)31(32)23-33-28-19-13-5-4-6-14-20-28/h7-12,15-18,21-25,28H,4-6,13-14,19-20H2,1-3H3/b33-23+
InChIKeyMDNWGMLXPYIMJR-GZZLJNBRSA-N
XLogP8.98
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-1-[2-(3-methylbutan-2-yloxy)-3,6-diphenylphenyl]methanimine?
The IUPAC name of N-cyclooctyl-1-[2-(3-methylbutan-2-yloxy)-3,6-diphenylphenyl]methanimine (CID 122545421) is N-cyclooctyl-1-[2-(3-methylbutan-2-yloxy)-3,6-diphenylphenyl]methanimine.
What is the SMILES notation for N-cyclooctyl-1-[2-(3-methylbutan-2-yloxy)-3,6-diphenylphenyl]methanimine?
The canonical SMILES for N-cyclooctyl-1-[2-(3-methylbutan-2-yloxy)-3,6-diphenylphenyl]methanimine is CC(C)C(C)Oc1c(-c2ccccc2)ccc(-c2ccccc2)c1/C=N/C1CCCCCCC1.
What is the InChIKey of N-cyclooctyl-1-[2-(3-methylbutan-2-yloxy)-3,6-diphenylphenyl]methanimine?
The InChIKey is MDNWGMLXPYIMJR-GZZLJNBRSA-N. The full InChI is InChI=1S/C32H39NO/c1-24(2)25(3)34-32-30(27-17-11-8-12-18-27)22-21-29(26-15-9-7-10-16-26)31(32)23-33-28-19-13-5-4-6-14-20-28/h7-12,15-18,21-25,28H,4-6,13-14,19-20H2,1-3H3/b33-23+.
What are the key properties of N-cyclooctyl-1-[2-(3-methylbutan-2-yloxy)-3,6-diphenylphenyl]methanimine?
N-cyclooctyl-1-[2-(3-methylbutan-2-yloxy)-3,6-diphenylphenyl]methanimine has a molecular weight of 453.67 g/mol, XLogP of 8.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-1-[2-(3-methylbutan-2-yloxy)-3,6-diphenylphenyl]methanimine is sourced from PubChem (CID 122545421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).