N-[4-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-4-yl]-1,1-diphenylmethanimine

C28H38BNO2 — CID 88577071

IUPACN-[4-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-4-yl]-1,1-diphenylmethanimine
SMILESC=CCC(C)(CCCCB1OC(C)(C)C(C)(C)O1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H38BNO2/c1-7-20-28(6,21-14-15-22-29-31-26(2,3)27(4,5)32-29)30-25(23-16-10-8-11-17-23)24-18-12-9-13-19-24/h7-13,16-19H,1,14-15,20-22H2,2-6H3
InChIKeyOHTGRSAHYLNQDI-UHFFFAOYSA-N
MW431.43 g/mol
LogP7.12
Rot. Bonds10

About N-[4-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-4-yl]-1,1-diphenylmethanimine

N-[4-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-4-yl]-1,1-diphenylmethanimine (PubChem CID 88577071) has the molecular formula C28H38BNO2 and a molecular weight of 431.43 g/mol. Its IUPAC name is N-[4-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-4-yl]-1,1-diphenylmethanimine.

Molecular Properties

Compound NameN-[4-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-4-yl]-1,1-diphenylmethanimine
PubChem CID88577071
Molecular FormulaC28H38BNO2
Molecular Weight431.43 g/mol
Exact Mass431.30
IUPAC NameN-[4-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-4-yl]-1,1-diphenylmethanimine
SMILESC=CCC(C)(CCCCB1OC(C)(C)C(C)(C)O1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H38BNO2/c1-7-20-28(6,21-14-15-22-29-31-26(2,3)27(4,5)32-29)30-25(23-16-10-8-11-17-23)24-18-12-9-13-19-24/h7-13,16-19H,1,14-15,20-22H2,2-6H3
InChIKeyOHTGRSAHYLNQDI-UHFFFAOYSA-N
XLogP7.12
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.43
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-4-yl]-1,1-diphenylmethanimine?
The IUPAC name of N-[4-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-4-yl]-1,1-diphenylmethanimine (CID 88577071) is N-[4-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-4-yl]-1,1-diphenylmethanimine.
What is the SMILES notation for N-[4-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-4-yl]-1,1-diphenylmethanimine?
The canonical SMILES for N-[4-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-4-yl]-1,1-diphenylmethanimine is C=CCC(C)(CCCCB1OC(C)(C)C(C)(C)O1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[4-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-4-yl]-1,1-diphenylmethanimine?
The InChIKey is OHTGRSAHYLNQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BNO2/c1-7-20-28(6,21-14-15-22-29-31-26(2,3)27(4,5)32-29)30-25(23-16-10-8-11-17-23)24-18-12-9-13-19-24/h7-13,16-19H,1,14-15,20-22H2,2-6H3.
What are the key properties of N-[4-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-4-yl]-1,1-diphenylmethanimine?
N-[4-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-4-yl]-1,1-diphenylmethanimine has a molecular weight of 431.43 g/mol, XLogP of 7.12, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-en-4-yl]-1,1-diphenylmethanimine is sourced from PubChem (CID 88577071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).