2-(9,9-diphenylfluoren-4-yl)-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

C66H49BN2O2 — CID 152851960

IUPAC2-(9,9-diphenylfluoren-4-yl)-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESCC1(C)OB(c2cccc(-c3cc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)nc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)n3)c2)OC1(C)C
InChIInChI=1S/C66H49BN2O2/c1-63(2)64(3,4)71-67(70-63)46-26-19-21-42(39-46)59-41-60(43-37-38-50-49-29-13-17-34-55(49)66(58(50)40-43)53-32-15-11-27-47(53)48-28-12-16-33-54(48)66)69-62(68-59)52-31-20-36-57-61(52)51-30-14-18-35-56(51)65(57,44-22-7-5-8-23-44)45-24-9-6-10-25-45/h5-41H,1-4H3
InChIKeyTVNXDFKAPPJCNQ-UHFFFAOYSA-N
MW912.94 g/mol
LogP14.48
Rot. Bonds6

About 2-(9,9-diphenylfluoren-4-yl)-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine

2-(9,9-diphenylfluoren-4-yl)-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (PubChem CID 152851960) has the molecular formula C66H49BN2O2 and a molecular weight of 912.94 g/mol. Its IUPAC name is 2-(9,9-diphenylfluoren-4-yl)-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-(9,9-diphenylfluoren-4-yl)-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
PubChem CID152851960
Molecular FormulaC66H49BN2O2
Molecular Weight912.94 g/mol
Exact Mass912.39
IUPAC Name2-(9,9-diphenylfluoren-4-yl)-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESCC1(C)OB(c2cccc(-c3cc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)nc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)n3)c2)OC1(C)C
InChIInChI=1S/C66H49BN2O2/c1-63(2)64(3,4)71-67(70-63)46-26-19-21-42(39-46)59-41-60(43-37-38-50-49-29-13-17-34-55(49)66(58(50)40-43)53-32-15-11-27-47(53)48-28-12-16-33-54(48)66)69-62(68-59)52-31-20-36-57-61(52)51-30-14-18-35-56(51)65(57,44-22-7-5-8-23-44)45-24-9-6-10-25-45/h5-41H,1-4H3
InChIKeyTVNXDFKAPPJCNQ-UHFFFAOYSA-N
XLogP14.48
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.94
LogP ≤ 514.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(9,9-diphenylfluoren-4-yl)-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(9,9-diphenylfluoren-4-yl)-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The IUPAC name of 2-(9,9-diphenylfluoren-4-yl)-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (CID 152851960) is 2-(9,9-diphenylfluoren-4-yl)-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.
What is the SMILES notation for 2-(9,9-diphenylfluoren-4-yl)-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The canonical SMILES for 2-(9,9-diphenylfluoren-4-yl)-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is CC1(C)OB(c2cccc(-c3cc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)nc(-c4cccc5c4-c4ccccc4C5(c4ccccc4)c4ccccc4)n3)c2)OC1(C)C.
What is the InChIKey of 2-(9,9-diphenylfluoren-4-yl)-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The InChIKey is TVNXDFKAPPJCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H49BN2O2/c1-63(2)64(3,4)71-67(70-63)46-26-19-21-42(39-46)59-41-60(43-37-38-50-49-29-13-17-34-55(49)66(58(50)40-43)53-32-15-11-27-47(53)48-28-12-16-33-54(48)66)69-62(68-59)52-31-20-36-57-61(52)51-30-14-18-35-56(51)65(57,44-22-7-5-8-23-44)45-24-9-6-10-25-45/h5-41H,1-4H3.
What are the key properties of 2-(9,9-diphenylfluoren-4-yl)-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
2-(9,9-diphenylfluoren-4-yl)-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine has a molecular weight of 912.94 g/mol, XLogP of 14.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-diphenylfluoren-4-yl)-4-(9,9'-spirobi[fluorene]-2-yl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 152851960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).