N-(4-bromophenyl)-N-pyridin-4-ylpyridin-4-amine;N-(4-pyreno[1,2-b]pyridin-3-ylphenyl)-N-pyridin-4-ylpyridin-4-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine

C76H56BBrN8O2 — CID 157173202

About N-(4-bromophenyl)-N-pyridin-4-ylpyridin-4-amine;N-(4-pyreno[1,2-b]pyridin-3-ylphenyl)-N-pyridin-4-ylpyridin-4-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine

N-(4-bromophenyl)-N-pyridin-4-ylpyridin-4-amine;N-(4-pyreno[1,2-b]pyridin-3-ylphenyl)-N-pyridin-4-ylpyridin-4-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine (PubChem CID 157173202) has the molecular formula C76H56BBrN8O2 and a molecular weight of 1204.05 g/mol. Its IUPAC name is N-(4-bromophenyl)-N-pyridin-4-ylpyridin-4-amine;N-(4-pyreno[1,2-b]pyridin-3-ylphenyl)-N-pyridin-4-ylpyridin-4-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-N-pyridin-4-ylpyridin-4-amine;N-(4-pyreno[1,2-b]pyridin-3-ylphenyl)-N-pyridin-4-ylpyridin-4-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine
• PubChem CID: 157173202
• Molecular Formula: C76H56BBrN8O2
• Molecular Weight: 1204.05 g/mol
• Exact Mass: 1202.38
• IUPAC Name: N-(4-bromophenyl)-N-pyridin-4-ylpyridin-4-amine;N-(4-pyreno[1,2-b]pyridin-3-ylphenyl)-N-pyridin-4-ylpyridin-4-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine
• SMILES: Brc1ccc(N(c2ccncc2)c2ccncc2)cc1.CC1(C)OB(c2ccc3ccc4c5ncccc5cc5ccc2c3c54)OC1(C)C.c1cnc2c(c1)cc1ccc3c(-c4ccc(N(c5ccncc5)c5ccncc5)cc4)ccc4ccc2c1c43
• InChI: InChI=1S/C35H22N4.C25H22BNO2.C16H12BrN3/c1-2-26-22-25-7-11-31-30(10-5-24-6-12-32(34(25)33(24)31)35(26)38-17-1)23-3-8-27(9-4-23)39(28-13-18-36-19-14-28)29-15-20-37-21-16-29;1-24(2)25(3,4)29-26(28-24)20-12-9-15-7-11-19-22-16(8-10-18(20)21(15)22)14-17-6-5-13-27-23(17)19;17-13-1-3-14(4-2-13)20(15-5-9-18-10-6-15)16-7-11-19-12-8-16/h1-22H;5-14H,1-4H3;1-12H
• InChIKey: ANSCRUYNDCLCJU-UHFFFAOYSA-N
• XLogP: 19.20
• TPSA: 102.28 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1204.05
LogP ≤ 5	19.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 N-(4-bromophenyl)-N-pyridin-4-ylpyridin-4-amine;N-(4-pyreno[1,2-b]pyridin-3-ylphenyl)-N-pyridin-4-ylpyridin-4-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine?

The IUPAC name of N-(4-bromophenyl)-N-pyridin-4-ylpyridin-4-amine;N-(4-pyreno[1,2-b]pyridin-3-ylphenyl)-N-pyridin-4-ylpyridin-4-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine (CID 157173202) is N-(4-bromophenyl)-N-pyridin-4-ylpyridin-4-amine;N-(4-pyreno[1,2-b]pyridin-3-ylphenyl)-N-pyridin-4-ylpyridin-4-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine.

What is the SMILES notation for N-(4-bromophenyl)-N-pyridin-4-ylpyridin-4-amine;N-(4-pyreno[1,2-b]pyridin-3-ylphenyl)-N-pyridin-4-ylpyridin-4-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine?

The canonical SMILES for N-(4-bromophenyl)-N-pyridin-4-ylpyridin-4-amine;N-(4-pyreno[1,2-b]pyridin-3-ylphenyl)-N-pyridin-4-ylpyridin-4-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine is Brc1ccc(N(c2ccncc2)c2ccncc2)cc1.CC1(C)OB(c2ccc3ccc4c5ncccc5cc5ccc2c3c54)OC1(C)C.c1cnc2c(c1)cc1ccc3c(-c4ccc(N(c5ccncc5)c5ccncc5)cc4)ccc4ccc2c1c43.

What is the InChIKey of N-(4-bromophenyl)-N-pyridin-4-ylpyridin-4-amine;N-(4-pyreno[1,2-b]pyridin-3-ylphenyl)-N-pyridin-4-ylpyridin-4-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine?

The InChIKey is ANSCRUYNDCLCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N4.C25H22BNO2.C16H12BrN3/c1-2-26-22-25-7-11-31-30(10-5-24-6-12-32(34(25)33(24)31)35(26)38-17-1)23-3-8-27(9-4-23)39(28-13-18-36-19-14-28)29-15-20-37-21-16-29;1-24(2)25(3,4)29-26(28-24)20-12-9-15-7-11-19-22-16(8-10-18(20)21(15)22)14-17-6-5-13-27-23(17)19;17-13-1-3-14(4-2-13)20(15-5-9-18-10-6-15)16-7-11-19-12-8-16/h1-22H;5-14H,1-4H3;1-12H.

What are the key properties of N-(4-bromophenyl)-N-pyridin-4-ylpyridin-4-amine;N-(4-pyreno[1,2-b]pyridin-3-ylphenyl)-N-pyridin-4-ylpyridin-4-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine?

N-(4-bromophenyl)-N-pyridin-4-ylpyridin-4-amine;N-(4-pyreno[1,2-b]pyridin-3-ylphenyl)-N-pyridin-4-ylpyridin-4-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine has a molecular weight of 1204.05 g/mol, XLogP of 19.20, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-N-pyridin-4-ylpyridin-4-amine;N-(4-pyreno[1,2-b]pyridin-3-ylphenyl)-N-pyridin-4-ylpyridin-4-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyreno[1,2-b]pyridine is sourced from PubChem (CID 157173202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).