2-amino-5-bromobenzaldehyde;2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline;1-[10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]ethanone;2-[10-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]anthracen-9-yl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C139H94BBr2N13O4 — CID 159537374

About 2-amino-5-bromobenzaldehyde;2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline;1-[10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]ethanone;2-[10-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]anthracen-9-yl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

2-amino-5-bromobenzaldehyde;2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline;1-[10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]ethanone;2-[10-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]anthracen-9-yl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 159537374) has the molecular formula C139H94BBr2N13O4 and a molecular weight of 2180.99 g/mol. Its IUPAC name is 2-amino-5-bromobenzaldehyde;2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline;1-[10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]ethanone;2-[10-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]anthracen-9-yl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

• Compound Name: 2-amino-5-bromobenzaldehyde;2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline;1-[10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]ethanone;2-[10-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]anthracen-9-yl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• PubChem CID: 159537374
• Molecular Formula: C139H94BBr2N13O4
• Molecular Weight: 2180.99 g/mol
• Exact Mass: 2177.60
• IUPAC Name: 2-amino-5-bromobenzaldehyde;2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline;1-[10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]ethanone;2-[10-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]anthracen-9-yl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• SMILES: Brc1ccc2nc(-c3c4ccccc4c(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)ccc2c1.CC(=O)c1c2ccccc2c(-c2ccc3ccc4cccnc4c3n2)c2ccccc12.CC1(C)OB(c2ccc3nc(-c4ccccn4)ccc3c2)OC1(C)C.Nc1ccc(Br)cc1C=O.c1ccc(-c2ccc3cc(-c4ccc5nc(-c6c7ccccc7c(-c7ccc8ccc9cccnc9c8n7)c7ccccc67)ccc5c4)ccc3n2)nc1
• InChI: InChI=1S/C49H29N5.C35H20BrN3.C28H18N2O.C20H21BN2O2.C7H6BrNO/c1-3-11-38-36(9-1)46(37-10-2-4-12-39(37)47(38)45-24-16-31-15-14-30-8-7-27-51-48(30)49(31)54-45)44-25-20-35-29-33(18-22-41(35)53-44)32-17-21-40-34(28-32)19-23-43(52-40)42-13-5-6-26-50-42;36-24-15-18-29-23(20-24)14-17-30(38-29)32-25-7-1-3-9-27(25)33(28-10-4-2-8-26(28)32)31-16-13-22-12-11-21-6-5-19-37-34(21)35(22)39-31;1-17(31)25-20-8-2-4-10-22(20)26(23-11-5-3-9-21(23)25)24-15-14-19-13-12-18-7-6-16-29-27(18)28(19)30-24;1-19(2)20(3,4)25-21(24-19)15-9-11-16-14(13-15)8-10-18(23-16)17-7-5-6-12-22-17;8-6-1-2-7(9)5(3-6)4-10/h1-29H;1-20H;2-16H,1H3;5-13H,1-4H3;1-4H,9H2
• InChIKey: MDTLEGRQIHZPOM-UHFFFAOYSA-N
• XLogP: 34.38
• TPSA: 233.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2180.99
LogP ≤ 5	34.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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_2', '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;2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline;1-[10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]ethanone;2-[10-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]anthracen-9-yl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The IUPAC name of 2-amino-5-bromobenzaldehyde;2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline;1-[10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]ethanone;2-[10-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]anthracen-9-yl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 159537374) is 2-amino-5-bromobenzaldehyde;2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline;1-[10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]ethanone;2-[10-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]anthracen-9-yl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

What is the SMILES notation for 2-amino-5-bromobenzaldehyde;2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline;1-[10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]ethanone;2-[10-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]anthracen-9-yl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The canonical SMILES for 2-amino-5-bromobenzaldehyde;2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline;1-[10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]ethanone;2-[10-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]anthracen-9-yl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is Brc1ccc2nc(-c3c4ccccc4c(-c4ccc5ccc6cccnc6c5n4)c4ccccc34)ccc2c1.CC(=O)c1c2ccccc2c(-c2ccc3ccc4cccnc4c3n2)c2ccccc12.CC1(C)OB(c2ccc3nc(-c4ccccn4)ccc3c2)OC1(C)C.Nc1ccc(Br)cc1C=O.c1ccc(-c2ccc3cc(-c4ccc5nc(-c6c7ccccc7c(-c7ccc8ccc9cccnc9c8n7)c7ccccc67)ccc5c4)ccc3n2)nc1.

What is the InChIKey of 2-amino-5-bromobenzaldehyde;2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline;1-[10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]ethanone;2-[10-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]anthracen-9-yl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The InChIKey is MDTLEGRQIHZPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5.C35H20BrN3.C28H18N2O.C20H21BN2O2.C7H6BrNO/c1-3-11-38-36(9-1)46(37-10-2-4-12-39(37)47(38)45-24-16-31-15-14-30-8-7-27-51-48(30)49(31)54-45)44-25-20-35-29-33(18-22-41(35)53-44)32-17-21-40-34(28-32)19-23-43(52-40)42-13-5-6-26-50-42;36-24-15-18-29-23(20-24)14-17-30(38-29)32-25-7-1-3-9-27(25)33(28-10-4-2-8-26(28)32)31-16-13-22-12-11-21-6-5-19-37-34(21)35(22)39-31;1-17(31)25-20-8-2-4-10-22(20)26(23-11-5-3-9-21(23)25)24-15-14-19-13-12-18-7-6-16-29-27(18)28(19)30-24;1-19(2)20(3,4)25-21(24-19)15-9-11-16-14(13-15)8-10-18(23-16)17-7-5-6-12-22-17;8-6-1-2-7(9)5(3-6)4-10/h1-29H;1-20H;2-16H,1H3;5-13H,1-4H3;1-4H,9H2.

What are the key properties of 2-amino-5-bromobenzaldehyde;2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline;1-[10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]ethanone;2-[10-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]anthracen-9-yl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

2-amino-5-bromobenzaldehyde;2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline;1-[10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]ethanone;2-[10-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]anthracen-9-yl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 2180.99 g/mol, XLogP of 34.38, 11 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-bromobenzaldehyde;2-[10-(6-bromoquinolin-2-yl)anthracen-9-yl]-1,10-phenanthroline;1-[10-(1,10-phenanthrolin-2-yl)anthracen-9-yl]ethanone;2-[10-[6-(2-pyridin-2-ylquinolin-6-yl)quinolin-2-yl]anthracen-9-yl]-1,10-phenanthroline;2-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 159537374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).