4-chloro-2,6-diphenylpyrimidine;4-[5-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2,6-diphenylpyrimidine;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,2-dioxaborolane

C80H69B2ClN6O4 — CID 157356507

About 4-chloro-2,6-diphenylpyrimidine;4-[5-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2,6-diphenylpyrimidine;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,2-dioxaborolane

4-chloro-2,6-diphenylpyrimidine;4-[5-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2,6-diphenylpyrimidine;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,2-dioxaborolane (PubChem CID 157356507) has the molecular formula C80H69B2ClN6O4 and a molecular weight of 1235.55 g/mol. Its IUPAC name is 4-chloro-2,6-diphenylpyrimidine;4-[5-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2,6-diphenylpyrimidine;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4-chloro-2,6-diphenylpyrimidine;4-[5-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2,6-diphenylpyrimidine;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,2-dioxaborolane
• PubChem CID: 157356507
• Molecular Formula: C80H69B2ClN6O4
• Molecular Weight: 1235.55 g/mol
• Exact Mass: 1234.53
• IUPAC Name: 4-chloro-2,6-diphenylpyrimidine;4-[5-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2,6-diphenylpyrimidine;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(c2cccc3c(B4OC(C)(C)C(C)(C)O4)cccc23)OC1(C)C.Clc1cc(-c2ccccc2)nc(-c2ccccc2)n1.c1ccc(-c2cc(-c3cccc4c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cccc34)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C42H28N4.C22H30B2O4.C16H11ClN2/c1-5-15-29(16-6-1)37-27-39(45-41(43-37)31-19-9-3-10-20-31)35-25-13-24-34-33(35)23-14-26-36(34)40-28-38(30-17-7-2-8-18-30)44-42(46-40)32-21-11-4-12-22-32;1-19(2)20(3,4)26-23(25-19)17-13-9-12-16-15(17)11-10-14-18(16)24-27-21(5,6)22(7,8)28-24;17-15-11-14(12-7-3-1-4-8-12)18-16(19-15)13-9-5-2-6-10-13/h1-28H;9-14H,1-8H3;1-11H
• InChIKey: BIDLMZWRRLPLAS-UHFFFAOYSA-N
• XLogP: 18.32
• TPSA: 114.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1235.55
LogP ≤ 5	18.32
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-chloro-2,6-diphenylpyrimidine;4-[5-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2,6-diphenylpyrimidine;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,2-dioxaborolane?

The IUPAC name of 4-chloro-2,6-diphenylpyrimidine;4-[5-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2,6-diphenylpyrimidine;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,2-dioxaborolane (CID 157356507) is 4-chloro-2,6-diphenylpyrimidine;4-[5-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2,6-diphenylpyrimidine;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4-chloro-2,6-diphenylpyrimidine;4-[5-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2,6-diphenylpyrimidine;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,2-dioxaborolane?

The canonical SMILES for 4-chloro-2,6-diphenylpyrimidine;4-[5-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2,6-diphenylpyrimidine;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,2-dioxaborolane is CC1(C)OB(c2cccc3c(B4OC(C)(C)C(C)(C)O4)cccc23)OC1(C)C.Clc1cc(-c2ccccc2)nc(-c2ccccc2)n1.c1ccc(-c2cc(-c3cccc4c(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cccc34)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 4-chloro-2,6-diphenylpyrimidine;4-[5-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2,6-diphenylpyrimidine;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,2-dioxaborolane?

The InChIKey is BIDLMZWRRLPLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N4.C22H30B2O4.C16H11ClN2/c1-5-15-29(16-6-1)37-27-39(45-41(43-37)31-19-9-3-10-20-31)35-25-13-24-34-33(35)23-14-26-36(34)40-28-38(30-17-7-2-8-18-30)44-42(46-40)32-21-11-4-12-22-32;1-19(2)20(3,4)26-23(25-19)17-13-9-12-16-15(17)11-10-14-18(16)24-27-21(5,6)22(7,8)28-24;17-15-11-14(12-7-3-1-4-8-12)18-16(19-15)13-9-5-2-6-10-13/h1-28H;9-14H,1-8H3;1-11H.

What are the key properties of 4-chloro-2,6-diphenylpyrimidine;4-[5-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2,6-diphenylpyrimidine;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,2-dioxaborolane?

4-chloro-2,6-diphenylpyrimidine;4-[5-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2,6-diphenylpyrimidine;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,2-dioxaborolane has a molecular weight of 1235.55 g/mol, XLogP of 18.32, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2,6-diphenylpyrimidine;4-[5-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-2,6-diphenylpyrimidine;4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 157356507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).