1-bromo-2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]benzene;6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C68H66BBrN2O4 — CID 159358590

About 1-bromo-2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]benzene;6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

1-bromo-2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]benzene;6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 159358590) has the molecular formula C68H66BBrN2O4 and a molecular weight of 1066.00 g/mol. Its IUPAC name is 1-bromo-2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]benzene;6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

• Compound Name: 1-bromo-2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]benzene;6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• PubChem CID: 159358590
• Molecular Formula: C68H66BBrN2O4
• Molecular Weight: 1066.00 g/mol
• Exact Mass: 1064.43
• IUPAC Name: 1-bromo-2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]benzene;6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• SMILES: CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C.CCCCCCOc1ccc(C#CC#Cc2ccccc2-c2ccc3ncccc3c2)cc1.CCCCCCOc1ccc(C#CC#Cc2ccccc2Br)cc1
• InChI: InChI=1S/C31H27NO.C22H21BrO.C15H18BNO2/c1-2-3-4-9-23-33-29-19-16-25(17-20-29)11-5-6-12-26-13-7-8-15-30(26)27-18-21-31-28(24-27)14-10-22-32-31;1-2-3-4-9-18-24-21-16-14-19(15-17-21)10-5-6-11-20-12-7-8-13-22(20)23;1-14(2)15(3,4)19-16(18-14)12-7-8-13-11(10-12)6-5-9-17-13/h7-8,10,13-22,24H,2-4,9,23H2,1H3;7-8,12-17H,2-4,9,18H2,1H3;5-10H,1-4H3
• InChIKey: LIFXKTHAZZJCST-UHFFFAOYSA-N
• XLogP: 15.61
• TPSA: 62.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.00
LogP ≤ 5	15.61
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]benzene;6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The IUPAC name of 1-bromo-2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]benzene;6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 159358590) is 1-bromo-2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]benzene;6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

What is the SMILES notation for 1-bromo-2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]benzene;6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The canonical SMILES for 1-bromo-2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]benzene;6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is CC1(C)OB(c2ccc3ncccc3c2)OC1(C)C.CCCCCCOc1ccc(C#CC#Cc2ccccc2-c2ccc3ncccc3c2)cc1.CCCCCCOc1ccc(C#CC#Cc2ccccc2Br)cc1.

What is the InChIKey of 1-bromo-2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]benzene;6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The InChIKey is LIFXKTHAZZJCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO.C22H21BrO.C15H18BNO2/c1-2-3-4-9-23-33-29-19-16-25(17-20-29)11-5-6-12-26-13-7-8-15-30(26)27-18-21-31-28(24-27)14-10-22-32-31;1-2-3-4-9-18-24-21-16-14-19(15-17-21)10-5-6-11-20-12-7-8-13-22(20)23;1-14(2)15(3,4)19-16(18-14)12-7-8-13-11(10-12)6-5-9-17-13/h7-8,10,13-22,24H,2-4,9,23H2,1H3;7-8,12-17H,2-4,9,18H2,1H3;5-10H,1-4H3.

What are the key properties of 1-bromo-2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]benzene;6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

1-bromo-2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]benzene;6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 1066.00 g/mol, XLogP of 15.61, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]benzene;6-[2-[4-(4-hexoxyphenyl)buta-1,3-diynyl]phenyl]quinoline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 159358590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).