methane;3-(2,3,4,5,6-pentabromophenyl)pyridine;3-[2,3,4,5,6-penta(pyren-1-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane

C125H78BBr5N2O2 — CID 163871121

About methane;3-(2,3,4,5,6-pentabromophenyl)pyridine;3-[2,3,4,5,6-penta(pyren-1-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane

methane;3-(2,3,4,5,6-pentabromophenyl)pyridine;3-[2,3,4,5,6-penta(pyren-1-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane (PubChem CID 163871121) has the molecular formula C125H78BBr5N2O2 and a molecular weight of 2050.34 g/mol. Its IUPAC name is methane;3-(2,3,4,5,6-pentabromophenyl)pyridine;3-[2,3,4,5,6-penta(pyren-1-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: methane;3-(2,3,4,5,6-pentabromophenyl)pyridine;3-[2,3,4,5,6-penta(pyren-1-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane
• PubChem CID: 163871121
• Molecular Formula: C125H78BBr5N2O2
• Molecular Weight: 2050.34 g/mol
• Exact Mass: 2044.21
• IUPAC Name: methane;3-(2,3,4,5,6-pentabromophenyl)pyridine;3-[2,3,4,5,6-penta(pyren-1-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane
• SMILES: Brc1c(Br)c(Br)c(-c2cccnc2)c(Br)c1Br.C.CC1(C)OB(c2ccc3ccc4cccc5ccc2c3c45)OC1(C)C.c1cncc(-c2c(-c3ccc4ccc5cccc6ccc3c4c56)c(-c3ccc4ccc5cccc6ccc3c4c56)c(-c3ccc4ccc5cccc6ccc3c4c56)c(-c3ccc4ccc5cccc6ccc3c4c56)c2-c2ccc3ccc4cccc5ccc2c3c45)c1
• InChI: InChI=1S/C91H49N.C22H21BO2.C11H4Br5N.CH4/c1-7-50-18-23-60-33-43-71(66-38-28-55(12-1)76(50)81(60)66)87-86(65-17-6-48-92-49-65)88(72-44-34-61-24-19-51-8-2-13-56-29-39-67(72)82(61)77(51)56)90(74-46-36-63-26-21-53-10-4-15-58-31-41-69(74)84(63)79(53)58)91(75-47-37-64-27-22-54-11-5-16-59-32-42-70(75)85(64)80(54)59)89(87)73-45-35-62-25-20-52-9-3-14-57-30-40-68(73)83(62)78(52)57;1-21(2)22(3,4)25-23(24-21)18-13-11-16-9-8-14-6-5-7-15-10-12-17(18)20(16)19(14)15;12-7-6(5-2-1-3-17-4-5)8(13)10(15)11(16)9(7)14;/h1-49H;5-13H,1-4H3;1-4H;1H4
• InChIKey: PKWQTWQNKPWMOM-UHFFFAOYSA-N
• XLogP: 37.65
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2050.34
LogP ≤ 5	37.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 methane;3-(2,3,4,5,6-pentabromophenyl)pyridine;3-[2,3,4,5,6-penta(pyren-1-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane?

The IUPAC name of methane;3-(2,3,4,5,6-pentabromophenyl)pyridine;3-[2,3,4,5,6-penta(pyren-1-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane (CID 163871121) is methane;3-(2,3,4,5,6-pentabromophenyl)pyridine;3-[2,3,4,5,6-penta(pyren-1-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane.

What is the SMILES notation for methane;3-(2,3,4,5,6-pentabromophenyl)pyridine;3-[2,3,4,5,6-penta(pyren-1-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane?

The canonical SMILES for methane;3-(2,3,4,5,6-pentabromophenyl)pyridine;3-[2,3,4,5,6-penta(pyren-1-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane is Brc1c(Br)c(Br)c(-c2cccnc2)c(Br)c1Br.C.CC1(C)OB(c2ccc3ccc4cccc5ccc2c3c45)OC1(C)C.c1cncc(-c2c(-c3ccc4ccc5cccc6ccc3c4c56)c(-c3ccc4ccc5cccc6ccc3c4c56)c(-c3ccc4ccc5cccc6ccc3c4c56)c(-c3ccc4ccc5cccc6ccc3c4c56)c2-c2ccc3ccc4cccc5ccc2c3c45)c1.

What is the InChIKey of methane;3-(2,3,4,5,6-pentabromophenyl)pyridine;3-[2,3,4,5,6-penta(pyren-1-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane?

The InChIKey is PKWQTWQNKPWMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H49N.C22H21BO2.C11H4Br5N.CH4/c1-7-50-18-23-60-33-43-71(66-38-28-55(12-1)76(50)81(60)66)87-86(65-17-6-48-92-49-65)88(72-44-34-61-24-19-51-8-2-13-56-29-39-67(72)82(61)77(51)56)90(74-46-36-63-26-21-53-10-4-15-58-31-41-69(74)84(63)79(53)58)91(75-47-37-64-27-22-54-11-5-16-59-32-42-70(75)85(64)80(54)59)89(87)73-45-35-62-25-20-52-9-3-14-57-30-40-68(73)83(62)78(52)57;1-21(2)22(3,4)25-23(24-21)18-13-11-16-9-8-14-6-5-7-15-10-12-17(18)20(16)19(14)15;12-7-6(5-2-1-3-17-4-5)8(13)10(15)11(16)9(7)14;/h1-49H;5-13H,1-4H3;1-4H;1H4.

What are the key properties of methane;3-(2,3,4,5,6-pentabromophenyl)pyridine;3-[2,3,4,5,6-penta(pyren-1-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane?

methane;3-(2,3,4,5,6-pentabromophenyl)pyridine;3-[2,3,4,5,6-penta(pyren-1-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane has a molecular weight of 2050.34 g/mol, XLogP of 37.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methane;3-(2,3,4,5,6-pentabromophenyl)pyridine;3-[2,3,4,5,6-penta(pyren-1-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 163871121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).