5-[6-(6-bromoquinolin-2-yl)-3-pyridinyl]-1,10-phenanthroline;5-[4-[6-(2-naphthalen-1-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline;2-naphthalen-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C97H67BBrN9O2 — CID 159071440

About 5-[6-(6-bromoquinolin-2-yl)-3-pyridinyl]-1,10-phenanthroline;5-[4-[6-(2-naphthalen-1-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline;2-naphthalen-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

5-[6-(6-bromoquinolin-2-yl)-3-pyridinyl]-1,10-phenanthroline;5-[4-[6-(2-naphthalen-1-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline;2-naphthalen-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 159071440) has the molecular formula C97H67BBrN9O2 and a molecular weight of 1481.38 g/mol. Its IUPAC name is 5-[6-(6-bromoquinolin-2-yl)-3-pyridinyl]-1,10-phenanthroline;5-[4-[6-(2-naphthalen-1-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline;2-naphthalen-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

• Compound Name: 5-[6-(6-bromoquinolin-2-yl)-3-pyridinyl]-1,10-phenanthroline;5-[4-[6-(2-naphthalen-1-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline;2-naphthalen-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• PubChem CID: 159071440
• Molecular Formula: C97H67BBrN9O2
• Molecular Weight: 1481.38 g/mol
• Exact Mass: 1479.47
• IUPAC Name: 5-[6-(6-bromoquinolin-2-yl)-3-pyridinyl]-1,10-phenanthroline;5-[4-[6-(2-naphthalen-1-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline;2-naphthalen-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• SMILES: Brc1ccc2nc(-c3ccc(-c4cc5cccnc5c5ncccc45)cn3)ccc2c1.CC1(C)OB(c2ccc3nc(-c4cccc5ccccc45)ccc3c2)OC1(C)C.c1ccc2c(-c3ccc4cc(-c5ccc6nc(-c7ccc(-c8cc9cccnc9c9ncccc89)cc7)ccc6c5)ccc4n3)cccc2c1
• InChI: InChI=1S/C46H28N4.C26H15BrN4.C25H24BNO2/c1-2-9-37-29(6-1)7-3-10-38(37)44-23-19-35-27-33(17-21-43(35)50-44)32-16-20-42-34(26-32)18-22-41(49-42)31-14-12-30(13-15-31)40-28-36-8-4-24-47-45(36)46-39(40)11-5-25-48-46;27-19-7-10-22-16(13-19)5-9-24(31-22)23-8-6-18(15-30-23)21-14-17-3-1-11-28-25(17)26-20(21)4-2-12-29-26;1-24(2)25(3,4)29-26(28-24)19-13-15-22-18(16-19)12-14-23(27-22)21-11-7-9-17-8-5-6-10-20(17)21/h1-28H;1-15H;5-16H,1-4H3
• InChIKey: JZRUMQXWGADYSD-UHFFFAOYSA-N
• XLogP: 23.88
• TPSA: 134.47 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1481.38
LogP ≤ 5	23.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-(6-bromoquinolin-2-yl)-3-pyridinyl]-1,10-phenanthroline;5-[4-[6-(2-naphthalen-1-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline;2-naphthalen-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The IUPAC name of 5-[6-(6-bromoquinolin-2-yl)-3-pyridinyl]-1,10-phenanthroline;5-[4-[6-(2-naphthalen-1-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline;2-naphthalen-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 159071440) is 5-[6-(6-bromoquinolin-2-yl)-3-pyridinyl]-1,10-phenanthroline;5-[4-[6-(2-naphthalen-1-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline;2-naphthalen-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

What is the SMILES notation for 5-[6-(6-bromoquinolin-2-yl)-3-pyridinyl]-1,10-phenanthroline;5-[4-[6-(2-naphthalen-1-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline;2-naphthalen-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The canonical SMILES for 5-[6-(6-bromoquinolin-2-yl)-3-pyridinyl]-1,10-phenanthroline;5-[4-[6-(2-naphthalen-1-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline;2-naphthalen-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is Brc1ccc2nc(-c3ccc(-c4cc5cccnc5c5ncccc45)cn3)ccc2c1.CC1(C)OB(c2ccc3nc(-c4cccc5ccccc45)ccc3c2)OC1(C)C.c1ccc2c(-c3ccc4cc(-c5ccc6nc(-c7ccc(-c8cc9cccnc9c9ncccc89)cc7)ccc6c5)ccc4n3)cccc2c1.

What is the InChIKey of 5-[6-(6-bromoquinolin-2-yl)-3-pyridinyl]-1,10-phenanthroline;5-[4-[6-(2-naphthalen-1-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline;2-naphthalen-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The InChIKey is JZRUMQXWGADYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4.C26H15BrN4.C25H24BNO2/c1-2-9-37-29(6-1)7-3-10-38(37)44-23-19-35-27-33(17-21-43(35)50-44)32-16-20-42-34(26-32)18-22-41(49-42)31-14-12-30(13-15-31)40-28-36-8-4-24-47-45(36)46-39(40)11-5-25-48-46;27-19-7-10-22-16(13-19)5-9-24(31-22)23-8-6-18(15-30-23)21-14-17-3-1-11-28-25(17)26-20(21)4-2-12-29-26;1-24(2)25(3,4)29-26(28-24)19-13-15-22-18(16-19)12-14-23(27-22)21-11-7-9-17-8-5-6-10-20(17)21/h1-28H;1-15H;5-16H,1-4H3.

What are the key properties of 5-[6-(6-bromoquinolin-2-yl)-3-pyridinyl]-1,10-phenanthroline;5-[4-[6-(2-naphthalen-1-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline;2-naphthalen-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

5-[6-(6-bromoquinolin-2-yl)-3-pyridinyl]-1,10-phenanthroline;5-[4-[6-(2-naphthalen-1-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline;2-naphthalen-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 1481.38 g/mol, XLogP of 23.88, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(6-bromoquinolin-2-yl)-3-pyridinyl]-1,10-phenanthroline;5-[4-[6-(2-naphthalen-1-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline;2-naphthalen-1-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 159071440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).