4-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-N,N-bis(4-bromophenyl)aniline;3-[(4-bromophenoxy)methyl]-3-ethyloxetane;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C89H103B2Br5N2O6 — CID 160830090

About 4-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-N,N-bis(4-bromophenyl)aniline;3-[(4-bromophenoxy)methyl]-3-ethyloxetane;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

4-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-N,N-bis(4-bromophenyl)aniline;3-[(4-bromophenoxy)methyl]-3-ethyloxetane;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 160830090) has the molecular formula C89H103B2Br5N2O6 and a molecular weight of 1717.95 g/mol. Its IUPAC name is 4-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-N,N-bis(4-bromophenyl)aniline;3-[(4-bromophenoxy)methyl]-3-ethyloxetane;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-N,N-bis(4-bromophenyl)aniline;3-[(4-bromophenoxy)methyl]-3-ethyloxetane;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 160830090
• Molecular Formula: C89H103B2Br5N2O6
• Molecular Weight: 1717.95 g/mol
• Exact Mass: 1712.39
• IUPAC Name: 4-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-N,N-bis(4-bromophenyl)aniline;3-[(4-bromophenoxy)methyl]-3-ethyloxetane;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: Brc1ccc(N(c2ccc(Br)cc2)c2ccc(-c3ccc(N(c4ccc(Br)cc4)c4ccc(Br)cc4)cc3)cc2)cc1.CCC1(COc2ccc(Br)cc2)COC1.CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
• InChI: InChI=1S/C41H64B2O4.C36H24Br4N2.C12H15BrO2/c1-11-13-15-17-19-21-27-41(28-22-20-18-16-14-12-2)35-29-31(42-44-37(3,4)38(5,6)45-42)23-25-33(35)34-26-24-32(30-36(34)41)43-46-39(7,8)40(9,10)47-43;37-27-5-17-33(18-6-27)41(34-19-7-28(38)8-20-34)31-13-1-25(2-14-31)26-3-15-32(16-4-26)42(35-21-9-29(39)10-22-35)36-23-11-30(40)12-24-36;1-2-12(7-14-8-12)9-15-11-5-3-10(13)4-6-11/h23-26,29-30H,11-22,27-28H2,1-10H3;1-24H;3-6H,2,7-9H2,1H3
• InChIKey: SGRLRTRNGPAPSG-UHFFFAOYSA-N
• XLogP: 26.65
• TPSA: 61.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1717.95
LogP ≤ 5	26.65
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 4-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-N,N-bis(4-bromophenyl)aniline;3-[(4-bromophenoxy)methyl]-3-ethyloxetane;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 4-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-N,N-bis(4-bromophenyl)aniline;3-[(4-bromophenoxy)methyl]-3-ethyloxetane;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 160830090) is 4-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-N,N-bis(4-bromophenyl)aniline;3-[(4-bromophenoxy)methyl]-3-ethyloxetane;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 4-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-N,N-bis(4-bromophenyl)aniline;3-[(4-bromophenoxy)methyl]-3-ethyloxetane;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 4-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-N,N-bis(4-bromophenyl)aniline;3-[(4-bromophenoxy)methyl]-3-ethyloxetane;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Brc1ccc(N(c2ccc(Br)cc2)c2ccc(-c3ccc(N(c4ccc(Br)cc4)c4ccc(Br)cc4)cc3)cc2)cc1.CCC1(COc2ccc(Br)cc2)COC1.CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.

What is the InChIKey of 4-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-N,N-bis(4-bromophenyl)aniline;3-[(4-bromophenoxy)methyl]-3-ethyloxetane;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is SGRLRTRNGPAPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64B2O4.C36H24Br4N2.C12H15BrO2/c1-11-13-15-17-19-21-27-41(28-22-20-18-16-14-12-2)35-29-31(42-44-37(3,4)38(5,6)45-42)23-25-33(35)34-26-24-32(30-36(34)41)43-46-39(7,8)40(9,10)47-43;37-27-5-17-33(18-6-27)41(34-19-7-28(38)8-20-34)31-13-1-25(2-14-31)26-3-15-32(16-4-26)42(35-21-9-29(39)10-22-35)36-23-11-30(40)12-24-36;1-2-12(7-14-8-12)9-15-11-5-3-10(13)4-6-11/h23-26,29-30H,11-22,27-28H2,1-10H3;1-24H;3-6H,2,7-9H2,1H3.

What are the key properties of 4-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-N,N-bis(4-bromophenyl)aniline;3-[(4-bromophenoxy)methyl]-3-ethyloxetane;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

4-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-N,N-bis(4-bromophenyl)aniline;3-[(4-bromophenoxy)methyl]-3-ethyloxetane;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1717.95 g/mol, XLogP of 26.65, 27 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-N,N-bis(4-bromophenyl)aniline;3-[(4-bromophenoxy)methyl]-3-ethyloxetane;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 160830090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).