2-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-3-yl]phenyl]-4,6-diphenylpyrimidine

C63H49BN4O2 — CID 147802789

About 2-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-3-yl]phenyl]-4,6-diphenylpyrimidine

2-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-3-yl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 147802789) has the molecular formula C63H49BN4O2 and a molecular weight of 904.92 g/mol. Its IUPAC name is 2-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-3-yl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 2-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-3-yl]phenyl]-4,6-diphenylpyrimidine
• PubChem CID: 147802789
• Molecular Formula: C63H49BN4O2
• Molecular Weight: 904.92 g/mol
• Exact Mass: 904.39
• IUPAC Name: 2-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-3-yl]phenyl]-4,6-diphenylpyrimidine
• SMILES: CC1(C)OB(c2ccc3c(c2)-c2cc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)cc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c2C3)OC1(C)C
• InChI: InChI=1S/C63H49BN4O2/c1-62(2)63(3,4)70-64(69-62)51-32-31-47-35-54-52(46-28-18-30-49(34-46)61-67-58(43-23-13-7-14-24-43)40-59(68-61)44-25-15-8-16-26-44)36-50(37-55(54)53(47)38-51)45-27-17-29-48(33-45)60-65-56(41-19-9-5-10-20-41)39-57(66-60)42-21-11-6-12-22-42/h5-34,36-40H,35H2,1-4H3
• InChIKey: HLVLYWDBAHDSFG-UHFFFAOYSA-N
• XLogP: 14.47
• TPSA: 70.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.92
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-3-yl]phenyl]-4,6-diphenylpyrimidine?

The IUPAC name of 2-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-3-yl]phenyl]-4,6-diphenylpyrimidine (CID 147802789) is 2-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-3-yl]phenyl]-4,6-diphenylpyrimidine.

What is the SMILES notation for 2-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-3-yl]phenyl]-4,6-diphenylpyrimidine?

The canonical SMILES for 2-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-3-yl]phenyl]-4,6-diphenylpyrimidine is CC1(C)OB(c2ccc3c(c2)-c2cc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)cc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c2C3)OC1(C)C.

What is the InChIKey of 2-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-3-yl]phenyl]-4,6-diphenylpyrimidine?

The InChIKey is HLVLYWDBAHDSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H49BN4O2/c1-62(2)63(3,4)70-64(69-62)51-32-31-47-35-54-52(46-28-18-30-49(34-46)61-67-58(43-23-13-7-14-24-43)40-59(68-61)44-25-15-8-16-26-44)36-50(37-55(54)53(47)38-51)45-27-17-29-48(33-45)60-65-56(41-19-9-5-10-20-41)39-57(66-60)42-21-11-6-12-22-42/h5-34,36-40H,35H2,1-4H3.

What are the key properties of 2-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-3-yl]phenyl]-4,6-diphenylpyrimidine?

2-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-3-yl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 904.92 g/mol, XLogP of 14.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-fluoren-3-yl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 147802789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).