3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3-dibromo-5-(3,5-dibromophenyl)benzene

C65H80B2Br5NO7 — CID 161222656

About 3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3-dibromo-5-(3,5-dibromophenyl)benzene

3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3-dibromo-5-(3,5-dibromophenyl)benzene (PubChem CID 161222656) has the molecular formula C65H80B2Br5NO7 and a molecular weight of 1408.50 g/mol. Its IUPAC name is 3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3-dibromo-5-(3,5-dibromophenyl)benzene.

Molecular Properties

• Compound Name: 3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3-dibromo-5-(3,5-dibromophenyl)benzene
• PubChem CID: 161222656
• Molecular Formula: C65H80B2Br5NO7
• Molecular Weight: 1408.50 g/mol
• Exact Mass: 1403.20
• IUPAC Name: 3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3-dibromo-5-(3,5-dibromophenyl)benzene
• SMILES: Brc1cc(Br)cc(-c2cc(Br)cc(Br)c2)c1.CCC1(COCCCCCCOCc2ccc(Br)cc2)COC1.CCCCc1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
• InChI: InChI=1S/C34H45B2NO4.C19H29BrO3.C12H6Br4/c1-10-11-12-25-13-19-28(20-14-25)37(29-21-15-26(16-22-29)35-38-31(2,3)32(4,5)39-35)30-23-17-27(18-24-30)36-40-33(6,7)34(8,9)41-36;1-2-19(15-23-16-19)14-22-12-6-4-3-5-11-21-13-17-7-9-18(20)10-8-17;13-9-1-7(2-10(14)5-9)8-3-11(15)6-12(16)4-8/h13-24H,10-12H2,1-9H3;7-10H,2-6,11-16H2,1H3;1-6H
• InChIKey: UXSLKFYQDBYEMG-UHFFFAOYSA-N
• XLogP: 18.47
• TPSA: 67.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1408.50
LogP ≤ 5	18.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3-dibromo-5-(3,5-dibromophenyl)benzene?

The IUPAC name of 3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3-dibromo-5-(3,5-dibromophenyl)benzene (CID 161222656) is 3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3-dibromo-5-(3,5-dibromophenyl)benzene.

What is the SMILES notation for 3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3-dibromo-5-(3,5-dibromophenyl)benzene?

The canonical SMILES for 3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3-dibromo-5-(3,5-dibromophenyl)benzene is Brc1cc(Br)cc(-c2cc(Br)cc(Br)c2)c1.CCC1(COCCCCCCOCc2ccc(Br)cc2)COC1.CCCCc1ccc(N(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1.

What is the InChIKey of 3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3-dibromo-5-(3,5-dibromophenyl)benzene?

The InChIKey is UXSLKFYQDBYEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45B2NO4.C19H29BrO3.C12H6Br4/c1-10-11-12-25-13-19-28(20-14-25)37(29-21-15-26(16-22-29)35-38-31(2,3)32(4,5)39-35)30-23-17-27(18-24-30)36-40-33(6,7)34(8,9)41-36;1-2-19(15-23-16-19)14-22-12-6-4-3-5-11-21-13-17-7-9-18(20)10-8-17;13-9-1-7(2-10(14)5-9)8-3-11(15)6-12(16)4-8/h13-24H,10-12H2,1-9H3;7-10H,2-6,11-16H2,1H3;1-6H.

What are the key properties of 3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3-dibromo-5-(3,5-dibromophenyl)benzene?

3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3-dibromo-5-(3,5-dibromophenyl)benzene has a molecular weight of 1408.50 g/mol, XLogP of 18.47, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3-dibromo-5-(3,5-dibromophenyl)benzene is sourced from PubChem (CID 161222656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).