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

C100H70BBrN10O2 — CID 158781130

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

2-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[6-[2-(3-pyridin-3-ylphenyl)quinolin-6-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline;2-(3-pyridin-3-ylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 158781130) has the molecular formula C100H70BBrN10O2 and a molecular weight of 1534.44 g/mol. Its IUPAC name is 2-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[6-[2-(3-pyridin-3-ylphenyl)quinolin-6-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline;2-(3-pyridin-3-ylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

• Compound Name: 2-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[6-[2-(3-pyridin-3-ylphenyl)quinolin-6-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline;2-(3-pyridin-3-ylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• PubChem CID: 158781130
• Molecular Formula: C100H70BBrN10O2
• Molecular Weight: 1534.44 g/mol
• Exact Mass: 1532.50
• IUPAC Name: 2-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[6-[2-(3-pyridin-3-ylphenyl)quinolin-6-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline;2-(3-pyridin-3-ylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• SMILES: Brc1ccc2nc(-c3cccc(-c4ccc5ccc6cccnc6c5n4)c3)ccc2c1.CC1(C)OB(c2ccc3nc(-c4cccc(-c5cccnc5)c4)ccc3c2)OC1(C)C.c1cncc(-c2cccc(-c3ccc4cc(-c5ccc6nc(-c7cccc(-c8ccc9ccc%10cccnc%10c9n8)c7)ccc6c5)ccc4n3)c2)c1
• InChI: InChI=1S/C47H29N5.C27H16BrN3.C26H25BN2O2/c1-5-32(40-10-3-23-48-29-40)25-35(6-1)41-21-16-38-26-33(14-19-43(38)50-41)34-15-20-44-39(27-34)17-22-42(51-44)36-7-2-8-37(28-36)45-18-13-31-12-11-30-9-4-24-49-46(30)47(31)52-45;28-22-10-13-24-21(16-22)9-12-23(30-24)19-3-1-4-20(15-19)25-11-8-18-7-6-17-5-2-14-29-26(17)27(18)31-25;1-25(2)26(3,4)31-27(30-25)22-11-13-24-20(16-22)10-12-23(29-24)19-8-5-7-18(15-19)21-9-6-14-28-17-21/h1-29H;1-16H;5-17H,1-4H3
• InChIKey: IRCAMGQCMGTFAO-UHFFFAOYSA-N
• XLogP: 24.30
• TPSA: 147.36 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1534.44
LogP ≤ 5	24.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 2-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[6-[2-(3-pyridin-3-ylphenyl)quinolin-6-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline;2-(3-pyridin-3-ylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The IUPAC name of 2-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[6-[2-(3-pyridin-3-ylphenyl)quinolin-6-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline;2-(3-pyridin-3-ylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 158781130) is 2-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[6-[2-(3-pyridin-3-ylphenyl)quinolin-6-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline;2-(3-pyridin-3-ylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

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

The canonical SMILES for 2-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[6-[2-(3-pyridin-3-ylphenyl)quinolin-6-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline;2-(3-pyridin-3-ylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is Brc1ccc2nc(-c3cccc(-c4ccc5ccc6cccnc6c5n4)c3)ccc2c1.CC1(C)OB(c2ccc3nc(-c4cccc(-c5cccnc5)c4)ccc3c2)OC1(C)C.c1cncc(-c2cccc(-c3ccc4cc(-c5ccc6nc(-c7cccc(-c8ccc9ccc%10cccnc%10c9n8)c7)ccc6c5)ccc4n3)c2)c1.

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

The InChIKey is IRCAMGQCMGTFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5.C27H16BrN3.C26H25BN2O2/c1-5-32(40-10-3-23-48-29-40)25-35(6-1)41-21-16-38-26-33(14-19-43(38)50-41)34-15-20-44-39(27-34)17-22-42(51-44)36-7-2-8-37(28-36)45-18-13-31-12-11-30-9-4-24-49-46(30)47(31)52-45;28-22-10-13-24-21(16-22)9-12-23(30-24)19-3-1-4-20(15-19)25-11-8-18-7-6-17-5-2-14-29-26(17)27(18)31-25;1-25(2)26(3,4)31-27(30-25)22-11-13-24-20(16-22)10-12-23(29-24)19-8-5-7-18(15-19)21-9-6-14-28-17-21/h1-29H;1-16H;5-17H,1-4H3.

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

2-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[6-[2-(3-pyridin-3-ylphenyl)quinolin-6-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline;2-(3-pyridin-3-ylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 1534.44 g/mol, XLogP of 24.30, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[6-[2-(3-pyridin-3-ylphenyl)quinolin-6-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline;2-(3-pyridin-3-ylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 158781130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).