N,N-bis(4-bromophenyl)-4-butylaniline;2-bromo-3-hexylthiophene;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

C73H100B2Br3NO4S — CID 158983911

About N,N-bis(4-bromophenyl)-4-butylaniline;2-bromo-3-hexylthiophene;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

N,N-bis(4-bromophenyl)-4-butylaniline;2-bromo-3-hexylthiophene;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 158983911) has the molecular formula C73H100B2Br3NO4S and a molecular weight of 1349.01 g/mol. Its IUPAC name is N,N-bis(4-bromophenyl)-4-butylaniline;2-bromo-3-hexylthiophene;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: N,N-bis(4-bromophenyl)-4-butylaniline;2-bromo-3-hexylthiophene;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: 158983911
• Molecular Formula: C73H100B2Br3NO4S
• Molecular Weight: 1349.01 g/mol
• Exact Mass: 1345.51
• IUPAC Name: N,N-bis(4-bromophenyl)-4-butylaniline;2-bromo-3-hexylthiophene;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: CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCc1ccsc1Br.CCCCc1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C41H64B2O4.C22H21Br2N.C10H15BrS/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;1-2-3-4-17-5-11-20(12-6-17)25(21-13-7-18(23)8-14-21)22-15-9-19(24)10-16-22;1-2-3-4-5-6-9-7-8-12-10(9)11/h23-26,29-30H,11-22,27-28H2,1-10H3;5-16H,2-4H2,1H3;7-8H,2-6H2,1H3
• InChIKey: JPIHZPUTKHLIIJ-UHFFFAOYSA-N
• XLogP: 22.71
• TPSA: 40.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1349.01
LogP ≤ 5	22.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 N,N-bis(4-bromophenyl)-4-butylaniline;2-bromo-3-hexylthiophene;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 N,N-bis(4-bromophenyl)-4-butylaniline;2-bromo-3-hexylthiophene;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 158983911) is N,N-bis(4-bromophenyl)-4-butylaniline;2-bromo-3-hexylthiophene;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 N,N-bis(4-bromophenyl)-4-butylaniline;2-bromo-3-hexylthiophene;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 N,N-bis(4-bromophenyl)-4-butylaniline;2-bromo-3-hexylthiophene;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 CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCc1ccsc1Br.CCCCc1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1.

What is the InChIKey of N,N-bis(4-bromophenyl)-4-butylaniline;2-bromo-3-hexylthiophene;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 JPIHZPUTKHLIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64B2O4.C22H21Br2N.C10H15BrS/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;1-2-3-4-17-5-11-20(12-6-17)25(21-13-7-18(23)8-14-21)22-15-9-19(24)10-16-22;1-2-3-4-5-6-9-7-8-12-10(9)11/h23-26,29-30H,11-22,27-28H2,1-10H3;5-16H,2-4H2,1H3;7-8H,2-6H2,1H3.

What are the key properties of N,N-bis(4-bromophenyl)-4-butylaniline;2-bromo-3-hexylthiophene;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?

N,N-bis(4-bromophenyl)-4-butylaniline;2-bromo-3-hexylthiophene;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 1349.01 g/mol, XLogP of 22.71, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-bromophenyl)-4-butylaniline;2-bromo-3-hexylthiophene;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 158983911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).