2-bromo-5-isocyanobenzaldehyde;5-bromo-9-isocyanobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-9-isocyanobenzo[b][1,10]phenanthroline

C119H79BBr3N15O3 — CID 161288171

About 2-bromo-5-isocyanobenzaldehyde;5-bromo-9-isocyanobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-9-isocyanobenzo[b][1,10]phenanthroline

2-bromo-5-isocyanobenzaldehyde;5-bromo-9-isocyanobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-9-isocyanobenzo[b][1,10]phenanthroline (PubChem CID 161288171) has the molecular formula C119H79BBr3N15O3 and a molecular weight of 2017.57 g/mol. Its IUPAC name is 2-bromo-5-isocyanobenzaldehyde;5-bromo-9-isocyanobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-9-isocyanobenzo[b][1,10]phenanthroline.

Molecular Properties

• Compound Name: 2-bromo-5-isocyanobenzaldehyde;5-bromo-9-isocyanobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-9-isocyanobenzo[b][1,10]phenanthroline
• PubChem CID: 161288171
• Molecular Formula: C119H79BBr3N15O3
• Molecular Weight: 2017.57 g/mol
• Exact Mass: 2013.41
• IUPAC Name: 2-bromo-5-isocyanobenzaldehyde;5-bromo-9-isocyanobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-9-isocyanobenzo[b][1,10]phenanthroline
• SMILES: CC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3ccccc23)OC1(C)C.Nc1ccc(Br)c2cccnc12.[C-]#[N+]c1ccc(Br)c(C=O)c1.[C-]#[N+]c1ccc2nc3c(cc(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c5ccccc45)c4cccnc43)cc2c1.[C-]#[N+]c1ccc2nc3c(cc(Br)c4cccnc43)cc2c1
• InChI: InChI=1S/C48H28N6.C37H32BN3O2.C17H8BrN3.C9H7BrN2.C8H4BrNO/c1-49-36-22-25-43-34(28-36)27-35-29-42(41-17-10-26-50-45(41)44(35)51-43)40-24-23-37(38-15-8-9-16-39(38)40)30-18-20-33(21-19-30)48-53-46(31-11-4-2-5-12-31)52-47(54-48)32-13-6-3-7-14-32;1-36(2)37(3,4)43-38(42-36)32-24-23-29(30-17-11-12-18-31(30)32)25-19-21-28(22-20-25)35-40-33(26-13-7-5-8-14-26)39-34(41-35)27-15-9-6-10-16-27;1-19-12-4-5-15-10(8-12)7-11-9-14(18)13-3-2-6-20-17(13)16(11)21-15;10-7-3-4-8(11)9-6(7)2-1-5-12-9;1-10-7-2-3-8(9)6(4-7)5-11/h2-29H;5-24H,1-4H3;2-9H;1-5H,11H2;2-5H
• InChIKey: VFZNTRGRPFGYEP-UHFFFAOYSA-N
• XLogP: 30.79
• TPSA: 216.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2017.57
LogP ≤ 5	30.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-isocyanobenzaldehyde;5-bromo-9-isocyanobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-9-isocyanobenzo[b][1,10]phenanthroline?

The IUPAC name of 2-bromo-5-isocyanobenzaldehyde;5-bromo-9-isocyanobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-9-isocyanobenzo[b][1,10]phenanthroline (CID 161288171) is 2-bromo-5-isocyanobenzaldehyde;5-bromo-9-isocyanobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-9-isocyanobenzo[b][1,10]phenanthroline.

What is the SMILES notation for 2-bromo-5-isocyanobenzaldehyde;5-bromo-9-isocyanobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-9-isocyanobenzo[b][1,10]phenanthroline?

The canonical SMILES for 2-bromo-5-isocyanobenzaldehyde;5-bromo-9-isocyanobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-9-isocyanobenzo[b][1,10]phenanthroline is CC1(C)OB(c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3ccccc23)OC1(C)C.Nc1ccc(Br)c2cccnc12.[C-]#[N+]c1ccc(Br)c(C=O)c1.[C-]#[N+]c1ccc2nc3c(cc(-c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c5ccccc45)c4cccnc43)cc2c1.[C-]#[N+]c1ccc2nc3c(cc(Br)c4cccnc43)cc2c1.

What is the InChIKey of 2-bromo-5-isocyanobenzaldehyde;5-bromo-9-isocyanobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-9-isocyanobenzo[b][1,10]phenanthroline?

The InChIKey is VFZNTRGRPFGYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N6.C37H32BN3O2.C17H8BrN3.C9H7BrN2.C8H4BrNO/c1-49-36-22-25-43-34(28-36)27-35-29-42(41-17-10-26-50-45(41)44(35)51-43)40-24-23-37(38-15-8-9-16-39(38)40)30-18-20-33(21-19-30)48-53-46(31-11-4-2-5-12-31)52-47(54-48)32-13-6-3-7-14-32;1-36(2)37(3,4)43-38(42-36)32-24-23-29(30-17-11-12-18-31(30)32)25-19-21-28(22-20-25)35-40-33(26-13-7-5-8-14-26)39-34(41-35)27-15-9-6-10-16-27;1-19-12-4-5-15-10(8-12)7-11-9-14(18)13-3-2-6-20-17(13)16(11)21-15;10-7-3-4-8(11)9-6(7)2-1-5-12-9;1-10-7-2-3-8(9)6(4-7)5-11/h2-29H;5-24H,1-4H3;2-9H;1-5H,11H2;2-5H.

What are the key properties of 2-bromo-5-isocyanobenzaldehyde;5-bromo-9-isocyanobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-9-isocyanobenzo[b][1,10]phenanthroline?

2-bromo-5-isocyanobenzaldehyde;5-bromo-9-isocyanobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-9-isocyanobenzo[b][1,10]phenanthroline has a molecular weight of 2017.57 g/mol, XLogP of 30.79, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-isocyanobenzaldehyde;5-bromo-9-isocyanobenzo[b][1,10]phenanthroline;5-bromoquinolin-8-amine;2,4-diphenyl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]phenyl]-1,3,5-triazine;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-9-isocyanobenzo[b][1,10]phenanthroline is sourced from PubChem (CID 161288171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).