2-amino-5-bromobenzaldehyde;5-[4-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[4-(1,10-phenanthrolin-5-yl)phenyl]ethanone;2-pyridin-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;5-[4-[6-(2-pyrimidin-2-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline

C114H81BBr2N14O4 — CID 160851132

About 2-amino-5-bromobenzaldehyde;5-[4-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[4-(1,10-phenanthrolin-5-yl)phenyl]ethanone;2-pyridin-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;5-[4-[6-(2-pyrimidin-2-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline

2-amino-5-bromobenzaldehyde;5-[4-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[4-(1,10-phenanthrolin-5-yl)phenyl]ethanone;2-pyridin-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;5-[4-[6-(2-pyrimidin-2-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 160851132) has the molecular formula C114H81BBr2N14O4 and a molecular weight of 1881.62 g/mol. Its IUPAC name is 2-amino-5-bromobenzaldehyde;5-[4-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[4-(1,10-phenanthrolin-5-yl)phenyl]ethanone;2-pyridin-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;5-[4-[6-(2-pyrimidin-2-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-amino-5-bromobenzaldehyde;5-[4-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[4-(1,10-phenanthrolin-5-yl)phenyl]ethanone;2-pyridin-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;5-[4-[6-(2-pyrimidin-2-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 160851132
• Molecular Formula: C114H81BBr2N14O4
• Molecular Weight: 1881.62 g/mol
• Exact Mass: 1878.50
• IUPAC Name: 2-amino-5-bromobenzaldehyde;5-[4-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[4-(1,10-phenanthrolin-5-yl)phenyl]ethanone;2-pyridin-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;5-[4-[6-(2-pyrimidin-2-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
• SMILES: Brc1ccc2nc(-c3ccc(-c4cc5cccnc5c5ncccc45)cc3)ccc2c1.CC(=O)c1ccc(-c2cc3cccnc3c3ncccc23)cc1.CC1(C)OB(c2ccc3nc(-c4ccncc4)ccc3c2)OC1(C)C.Nc1ccc(Br)cc1C=O.c1cnc(-c2ccc3cc(-c4ccc5nc(-c6ccc(-c7cc8cccnc8c8ncccc78)cc6)ccc5c4)ccc3n2)nc1
• InChI: InChI=1S/C40H24N6.C27H16BrN3.C20H21BN2O2.C20H14N2O.C7H6BrNO/c1-4-31-24-33(32-5-2-19-42-39(32)38(31)41-18-1)25-6-8-26(9-7-25)34-16-12-29-22-27(10-14-35(29)45-34)28-11-15-36-30(23-28)13-17-37(46-36)40-43-20-3-21-44-40;28-21-10-12-25-19(15-21)9-11-24(31-25)18-7-5-17(6-8-18)23-16-20-3-1-13-29-26(20)27-22(23)4-2-14-30-27;1-19(2)20(3,4)25-21(24-19)16-6-8-18-15(13-16)5-7-17(23-18)14-9-11-22-12-10-14;1-13(23)14-6-8-15(9-7-14)18-12-16-4-2-10-21-19(16)20-17(18)5-3-11-22-20;8-6-1-2-7(9)5(3-6)4-10/h1-24H;1-16H;5-13H,1-4H3;2-12H,1H3;1-4H,9H2
• InChIKey: SJGURVPMEXKNRF-UHFFFAOYSA-N
• XLogP: 26.86
• TPSA: 246.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1881.62
LogP ≤ 5	26.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-amino-5-bromobenzaldehyde;5-[4-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[4-(1,10-phenanthrolin-5-yl)phenyl]ethanone;2-pyridin-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;5-[4-[6-(2-pyrimidin-2-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline?

The IUPAC name of 2-amino-5-bromobenzaldehyde;5-[4-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[4-(1,10-phenanthrolin-5-yl)phenyl]ethanone;2-pyridin-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;5-[4-[6-(2-pyrimidin-2-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline (CID 160851132) is 2-amino-5-bromobenzaldehyde;5-[4-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[4-(1,10-phenanthrolin-5-yl)phenyl]ethanone;2-pyridin-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;5-[4-[6-(2-pyrimidin-2-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline.

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

The canonical SMILES for 2-amino-5-bromobenzaldehyde;5-[4-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[4-(1,10-phenanthrolin-5-yl)phenyl]ethanone;2-pyridin-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;5-[4-[6-(2-pyrimidin-2-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline is Brc1ccc2nc(-c3ccc(-c4cc5cccnc5c5ncccc45)cc3)ccc2c1.CC(=O)c1ccc(-c2cc3cccnc3c3ncccc23)cc1.CC1(C)OB(c2ccc3nc(-c4ccncc4)ccc3c2)OC1(C)C.Nc1ccc(Br)cc1C=O.c1cnc(-c2ccc3cc(-c4ccc5nc(-c6ccc(-c7cc8cccnc8c8ncccc78)cc6)ccc5c4)ccc3n2)nc1.

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

The InChIKey is SJGURVPMEXKNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N6.C27H16BrN3.C20H21BN2O2.C20H14N2O.C7H6BrNO/c1-4-31-24-33(32-5-2-19-42-39(32)38(31)41-18-1)25-6-8-26(9-7-25)34-16-12-29-22-27(10-14-35(29)45-34)28-11-15-36-30(23-28)13-17-37(46-36)40-43-20-3-21-44-40;28-21-10-12-25-19(15-21)9-11-24(31-25)18-7-5-17(6-8-18)23-16-20-3-1-13-29-26(20)27-22(23)4-2-14-30-27;1-19(2)20(3,4)25-21(24-19)16-6-8-18-15(13-16)5-7-17(23-18)14-9-11-22-12-10-14;1-13(23)14-6-8-15(9-7-14)18-12-16-4-2-10-21-19(16)20-17(18)5-3-11-22-20;8-6-1-2-7(9)5(3-6)4-10/h1-24H;1-16H;5-13H,1-4H3;2-12H,1H3;1-4H,9H2.

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

2-amino-5-bromobenzaldehyde;5-[4-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[4-(1,10-phenanthrolin-5-yl)phenyl]ethanone;2-pyridin-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;5-[4-[6-(2-pyrimidin-2-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline has a molecular weight of 1881.62 g/mol, XLogP of 26.86, 11 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-bromobenzaldehyde;5-[4-(6-bromoquinolin-2-yl)phenyl]-1,10-phenanthroline;1-[4-(1,10-phenanthrolin-5-yl)phenyl]ethanone;2-pyridin-4-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline;5-[4-[6-(2-pyrimidin-2-ylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 160851132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).