4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine

C120H94B2N6O4 — CID 169036239

About 4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine

4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine (PubChem CID 169036239) has the molecular formula C120H94B2N6O4 and a molecular weight of 1705.73 g/mol. Its IUPAC name is 4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine
• PubChem CID: 169036239
• Molecular Formula: C120H94B2N6O4
• Molecular Weight: 1705.73 g/mol
• Exact Mass: 1704.75
• IUPAC Name: 4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine
• SMILES: CC1(C)OB(c2ccc(-c3ccc(-c4cc(-c5ccc(-c6ccc(B7OC(C)(C)C(C)(C)O7)cc6-c6cc(-c7ccccc7-c7ccc(-c8ccccn8)cc7)cc(-c7ccccc7-c7ccc(-c8ccccn8)cc7)c6)cc5)ncn4)cc3)c(-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)c3)c2)OC1(C)C
• InChI: InChI=1S/C120H94B2N6O4/c1-117(2)118(3,4)130-121(129-117)97-61-63-107(109(75-97)95-71-91(103-29-13-9-25-99(103)79-37-49-85(50-38-79)111-33-17-21-65-123-111)69-92(72-95)104-30-14-10-26-100(104)80-39-51-86(52-40-80)112-34-18-22-66-124-112)83-45-57-89(58-46-83)115-77-116(128-78-127-115)90-59-47-84(48-60-90)108-64-62-98(122-131-119(5,6)120(7,8)132-122)76-110(108)96-73-93(105-31-15-11-27-101(105)81-41-53-87(54-42-81)113-35-19-23-67-125-113)70-94(74-96)106-32-16-12-28-102(106)82-43-55-88(56-44-82)114-36-20-24-68-126-114/h9-78H,1-8H3
• InChIKey: ZRAACUDWXUMTBD-UHFFFAOYSA-N
• XLogP: 28.66
• TPSA: 114.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1705.73
LogP ≤ 5	28.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine?

The IUPAC name of 4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine (CID 169036239) is 4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine.

What is the SMILES notation for 4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine?

The canonical SMILES for 4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine is CC1(C)OB(c2ccc(-c3ccc(-c4cc(-c5ccc(-c6ccc(B7OC(C)(C)C(C)(C)O7)cc6-c6cc(-c7ccccc7-c7ccc(-c8ccccn8)cc7)cc(-c7ccccc7-c7ccc(-c8ccccn8)cc7)c6)cc5)ncn4)cc3)c(-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)c3)c2)OC1(C)C.

What is the InChIKey of 4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine?

The InChIKey is ZRAACUDWXUMTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H94B2N6O4/c1-117(2)118(3,4)130-121(129-117)97-61-63-107(109(75-97)95-71-91(103-29-13-9-25-99(103)79-37-49-85(50-38-79)111-33-17-21-65-123-111)69-92(72-95)104-30-14-10-26-100(104)80-39-51-86(52-40-80)112-34-18-22-66-124-112)83-45-57-89(58-46-83)115-77-116(128-78-127-115)90-59-47-84(48-60-90)108-64-62-98(122-131-119(5,6)120(7,8)132-122)76-110(108)96-73-93(105-31-15-11-27-101(105)81-41-53-87(54-42-81)113-35-19-23-67-125-113)70-94(74-96)106-32-16-12-28-102(106)82-43-55-88(56-44-82)114-36-20-24-68-126-114/h9-78H,1-8H3.

What are the key properties of 4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine?

4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine has a molecular weight of 1705.73 g/mol, XLogP of 28.66, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine is sourced from PubChem (CID 169036239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).