4,4,5,5-tetramethyl-2-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,2-dioxaborolane

C34H37BO2 — CID 164819128

IUPAC4,4,5,5-tetramethyl-2-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3ccc4c(c3)C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)cc2)OC1(C)C
InChIInChI=1S/C34H37BO2/c1-32(2)33(3,4)37-35(36-32)27-12-9-23(10-13-27)24-11-14-29-28-7-5-6-8-30(28)34(31(29)20-24)25-16-21-15-22(18-25)19-26(34)17-21/h5-14,20-22,25-26H,15-19H2,1-4H3
InChIKeyJFSWVGFXPMMPNW-UHFFFAOYSA-N
MW488.48 g/mol
LogP7.38
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,2-dioxaborolane (PubChem CID 164819128) has the molecular formula C34H37BO2 and a molecular weight of 488.48 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,2-dioxaborolane
PubChem CID164819128
Molecular FormulaC34H37BO2
Molecular Weight488.48 g/mol
Exact Mass488.29
IUPAC Name4,4,5,5-tetramethyl-2-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3ccc4c(c3)C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)cc2)OC1(C)C
InChIInChI=1S/C34H37BO2/c1-32(2)33(3,4)37-35(36-32)27-12-9-23(10-13-27)24-11-14-29-28-7-5-6-8-30(28)34(31(29)20-24)25-16-21-15-22(18-25)19-26(34)17-21/h5-14,20-22,25-26H,15-19H2,1-4H3
InChIKeyJFSWVGFXPMMPNW-UHFFFAOYSA-N
XLogP7.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.48
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,2-dioxaborolane
CID 167353796
2-bromo-7-chloro-9,9-dimethylfluorene;3'-(7-chloro-9,9-dimethylfluoren-2-yl)spiro[adamantane-2,9'-fluorene];4,4,5,5-tetramethyl-2-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,2-dioxaborolane
CID 159480942
2'-chlorospiro[adamantane-2,9'-fluorene];2,9-di(spiro[adamantane-2,9'-fluorene]-2'-yl)carbazole;methane;9-spiro[adamantane-2,9'-fluorene]-2'-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 165075254
3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]
CID 174030858
2'-chlorospiro[adamantane-2,9'-fluorene];4-[10-[3-(3-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)phenyl]anthracen-9-yl]pyridine;4-[10-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]anthracen-9-yl]pyridine
CID 165008122
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-[4-[7'-[4,5,5-trimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-4-yl]spiro[adamantane-2,9'-fluorene]-2'-yl]phenyl]carbazole
CID 174020527
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,5-triazine
CID 176628553
4,4,5,5-tetramethyl-2-spiro[adamantane-2,7'-benzo[c]fluorene]-10'-yl-1,3,2-dioxaborolane
CID 167353581
9,9-dimethyl-N-(4-phenylphenyl)-N-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)fluoren-2-amine
CID 155393680
4,4,5,5-tetramethyl-2-[7'-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane
CID 58174900
3-spiro[adamantane-2,9'-fluorene]-2'-yl-9H-carbazole
CID 156576981
9-spiro[adamantane-2,9'-fluorene]-4'-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 164810145

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,2-dioxaborolane (CID 164819128) is 4,4,5,5-tetramethyl-2-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(-c3ccc4c(c3)C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)cc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,2-dioxaborolane?
The InChIKey is JFSWVGFXPMMPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37BO2/c1-32(2)33(3,4)37-35(36-32)27-12-9-23(10-13-27)24-11-14-29-28-7-5-6-8-30(28)34(31(29)20-24)25-16-21-15-22(18-25)19-26(34)17-21/h5-14,20-22,25-26H,15-19H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,2-dioxaborolane has a molecular weight of 488.48 g/mol, XLogP of 7.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 164819128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).