4-[4-[4-(4-benzo[b][1,10]phenanthrolin-9-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;9-bromobenzo[b][1,10]phenanthroline;5-bromo-2-iodobenzaldehyde;quinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile

C112H78BBr2IN8O3 — CID 160809052

About 4-[4-[4-(4-benzo[b][1,10]phenanthrolin-9-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;9-bromobenzo[b][1,10]phenanthroline;5-bromo-2-iodobenzaldehyde;quinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile

4-[4-[4-(4-benzo[b][1,10]phenanthrolin-9-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;9-bromobenzo[b][1,10]phenanthroline;5-bromo-2-iodobenzaldehyde;quinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile (PubChem CID 160809052) has the molecular formula C112H78BBr2IN8O3 and a molecular weight of 1881.43 g/mol. Its IUPAC name is 4-[4-[4-(4-benzo[b][1,10]phenanthrolin-9-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;9-bromobenzo[b][1,10]phenanthroline;5-bromo-2-iodobenzaldehyde;quinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-(4-benzo[b][1,10]phenanthrolin-9-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;9-bromobenzo[b][1,10]phenanthroline;5-bromo-2-iodobenzaldehyde;quinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
• PubChem CID: 160809052
• Molecular Formula: C112H78BBr2IN8O3
• Molecular Weight: 1881.43 g/mol
• Exact Mass: 1878.37
• IUPAC Name: 4-[4-[4-(4-benzo[b][1,10]phenanthrolin-9-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;9-bromobenzo[b][1,10]phenanthroline;5-bromo-2-iodobenzaldehyde;quinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
• SMILES: Brc1ccc2nc3c(ccc4cccnc43)cc2c1.CC1(C)OB(c2ccc(-c3ccc(-c4ccc(-c5ccc(C#N)cc5)cc4)c4ccccc34)cc2)OC1(C)C.N#Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc6nc7c(ccc8cccnc87)cc6c5)cc4)c4ccccc34)cc2)cc1.Nc1cccc2cccnc12.O=Cc1cc(Br)ccc1I
• InChI: InChI=1S/C45H27N3.C35H30BNO2.C16H9BrN2.C9H8N2.C7H4BrIO/c46-28-29-7-9-30(10-8-29)31-11-15-33(16-12-31)39-22-23-40(42-6-2-1-5-41(39)42)34-17-13-32(14-18-34)36-21-24-43-38(26-36)27-37-20-19-35-4-3-25-47-44(35)45(37)48-43;1-34(2)35(3,4)39-36(38-34)29-19-17-28(18-20-29)31-22-21-30(32-7-5-6-8-33(31)32)27-15-13-26(14-16-27)25-11-9-24(23-37)10-12-25;17-13-5-6-14-12(9-13)8-11-4-3-10-2-1-7-18-15(10)16(11)19-14;10-8-5-1-3-7-4-2-6-11-9(7)8;8-6-1-2-7(9)5(3-6)4-10/h1-27H;5-22H,1-4H3;1-9H;1-6H,10H2;1-4H
• InChIKey: SEBQIOBQLBVONZ-UHFFFAOYSA-N
• XLogP: 29.02
• TPSA: 173.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1881.43
LogP ≤ 5	29.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-benzo[b][1,10]phenanthrolin-9-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;9-bromobenzo[b][1,10]phenanthroline;5-bromo-2-iodobenzaldehyde;quinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?

The IUPAC name of 4-[4-[4-(4-benzo[b][1,10]phenanthrolin-9-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;9-bromobenzo[b][1,10]phenanthroline;5-bromo-2-iodobenzaldehyde;quinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile (CID 160809052) is 4-[4-[4-(4-benzo[b][1,10]phenanthrolin-9-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;9-bromobenzo[b][1,10]phenanthroline;5-bromo-2-iodobenzaldehyde;quinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile.

What is the SMILES notation for 4-[4-[4-(4-benzo[b][1,10]phenanthrolin-9-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;9-bromobenzo[b][1,10]phenanthroline;5-bromo-2-iodobenzaldehyde;quinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?

The canonical SMILES for 4-[4-[4-(4-benzo[b][1,10]phenanthrolin-9-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;9-bromobenzo[b][1,10]phenanthroline;5-bromo-2-iodobenzaldehyde;quinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile is Brc1ccc2nc3c(ccc4cccnc43)cc2c1.CC1(C)OB(c2ccc(-c3ccc(-c4ccc(-c5ccc(C#N)cc5)cc4)c4ccccc34)cc2)OC1(C)C.N#Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc6nc7c(ccc8cccnc87)cc6c5)cc4)c4ccccc34)cc2)cc1.Nc1cccc2cccnc12.O=Cc1cc(Br)ccc1I.

What is the InChIKey of 4-[4-[4-(4-benzo[b][1,10]phenanthrolin-9-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;9-bromobenzo[b][1,10]phenanthroline;5-bromo-2-iodobenzaldehyde;quinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?

The InChIKey is SEBQIOBQLBVONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3.C35H30BNO2.C16H9BrN2.C9H8N2.C7H4BrIO/c46-28-29-7-9-30(10-8-29)31-11-15-33(16-12-31)39-22-23-40(42-6-2-1-5-41(39)42)34-17-13-32(14-18-34)36-21-24-43-38(26-36)27-37-20-19-35-4-3-25-47-44(35)45(37)48-43;1-34(2)35(3,4)39-36(38-34)29-19-17-28(18-20-29)31-22-21-30(32-7-5-6-8-33(31)32)27-15-13-26(14-16-27)25-11-9-24(23-37)10-12-25;17-13-5-6-14-12(9-13)8-11-4-3-10-2-1-7-18-15(10)16(11)19-14;10-8-5-1-3-7-4-2-6-11-9(7)8;8-6-1-2-7(9)5(3-6)4-10/h1-27H;5-22H,1-4H3;1-9H;1-6H,10H2;1-4H.

What are the key properties of 4-[4-[4-(4-benzo[b][1,10]phenanthrolin-9-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;9-bromobenzo[b][1,10]phenanthroline;5-bromo-2-iodobenzaldehyde;quinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile?

4-[4-[4-(4-benzo[b][1,10]phenanthrolin-9-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;9-bromobenzo[b][1,10]phenanthroline;5-bromo-2-iodobenzaldehyde;quinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile has a molecular weight of 1881.43 g/mol, XLogP of 29.02, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(4-benzo[b][1,10]phenanthrolin-9-ylphenyl)naphthalen-1-yl]phenyl]benzonitrile;9-bromobenzo[b][1,10]phenanthroline;5-bromo-2-iodobenzaldehyde;quinolin-8-amine;4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile is sourced from PubChem (CID 160809052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).