2-chloro-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydrofluoride

C94H77BClFN4O2 — CID 157277639

About 2-chloro-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydrofluoride

2-chloro-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydrofluoride (PubChem CID 157277639) has the molecular formula C94H77BClFN4O2 and a molecular weight of 1359.94 g/mol. Its IUPAC name is 2-chloro-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydrofluoride.

Molecular Properties

• Compound Name: 2-chloro-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydrofluoride
• PubChem CID: 157277639
• Molecular Formula: C94H77BClFN4O2
• Molecular Weight: 1359.94 g/mol
• Exact Mass: 1358.58
• IUPAC Name: 2-chloro-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydrofluoride
• SMILES: CC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cccc32)c2ccccc21.CC1(C)c2ccccc2C2(c3ccccc3-c3c(B4OC(C)(C)C(C)(C)O4)cccc32)c2ccccc21.Clc1nc(-c2ccccc2)cc(-c2ccccc2)n1.F
• InChI: InChI=1S/C44H32N2.C34H33BO2.C16H11ClN2.FH/c1-43(2)34-23-11-13-25-36(34)44(37-26-14-12-24-35(37)43)33-22-10-9-20-31(33)41-32(21-15-27-38(41)44)42-45-39(29-16-5-3-6-17-29)28-40(46-42)30-18-7-4-8-19-30;1-31(2)24-16-9-11-18-26(24)34(27-19-12-10-17-25(27)31)23-15-8-7-14-22(23)30-28(34)20-13-21-29(30)35-36-32(3,4)33(5,6)37-35;17-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13;/h3-28H,1-2H3;7-21H,1-6H3;1-11H;1H
• InChIKey: AZHFWWGCEQVXOD-UHFFFAOYSA-N
• XLogP: 22.08
• TPSA: 70.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1359.94
LogP ≤ 5	22.08
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-chloro-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydrofluoride?

The IUPAC name of 2-chloro-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydrofluoride (CID 157277639) is 2-chloro-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydrofluoride.

What is the SMILES notation for 2-chloro-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydrofluoride?

The canonical SMILES for 2-chloro-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydrofluoride is CC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cccc32)c2ccccc21.CC1(C)c2ccccc2C2(c3ccccc3-c3c(B4OC(C)(C)C(C)(C)O4)cccc32)c2ccccc21.Clc1nc(-c2ccccc2)cc(-c2ccccc2)n1.F.

What is the InChIKey of 2-chloro-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydrofluoride?

The InChIKey is AZHFWWGCEQVXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2.C34H33BO2.C16H11ClN2.FH/c1-43(2)34-23-11-13-25-36(34)44(37-26-14-12-24-35(37)43)33-22-10-9-20-31(33)41-32(21-15-27-38(41)44)42-45-39(29-16-5-3-6-17-29)28-40(46-42)30-18-7-4-8-19-30;1-31(2)24-16-9-11-18-26(24)34(27-19-12-10-17-25(27)31)23-15-8-7-14-22(23)30-28(34)20-13-21-29(30)35-36-32(3,4)33(5,6)37-35;17-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13;/h3-28H,1-2H3;7-21H,1-6H3;1-11H;1H.

What are the key properties of 2-chloro-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydrofluoride?

2-chloro-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydrofluoride has a molecular weight of 1359.94 g/mol, XLogP of 22.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,6-diphenylpyrimidine;2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydrofluoride is sourced from PubChem (CID 157277639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).