2-[9,9-bis(3-methylbutyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C29H41BO2 — CID 59801291

IUPAC2-[9,9-bis(3-methylbutyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)CCC1(CCC(C)C)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C29H41BO2/c1-20(2)15-17-29(18-16-21(3)4)25-12-10-9-11-23(25)24-14-13-22(19-26(24)29)30-31-27(5,6)28(7,8)32-30/h9-14,19-21H,15-18H2,1-8H3
InChIKeyNLZVUPBYMVMESS-UHFFFAOYSA-N
MW432.46 g/mol
LogP7.12
Rot. Bonds7

About 2-[9,9-bis(3-methylbutyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[9,9-bis(3-methylbutyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 59801291) has the molecular formula C29H41BO2 and a molecular weight of 432.46 g/mol. Its IUPAC name is 2-[9,9-bis(3-methylbutyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[9,9-bis(3-methylbutyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID59801291
Molecular FormulaC29H41BO2
Molecular Weight432.46 g/mol
Exact Mass432.32
IUPAC Name2-[9,9-bis(3-methylbutyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)CCC1(CCC(C)C)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C29H41BO2/c1-20(2)15-17-29(18-16-21(3)4)25-12-10-9-11-23(25)24-14-13-22(19-26(24)29)30-31-27(5,6)28(7,8)32-30/h9-14,19-21H,15-18H2,1-8H3
InChIKeyNLZVUPBYMVMESS-UHFFFAOYSA-N
XLogP7.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.46
LogP ≤ 57.12
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

2-[7-[7-[9,9-bis[(2S)-2-methylbutyl]fluoren-2-yl]-9,9-bis[(2S)-2-methylbutyl]fluoren-2-yl]-9,9-bis[(2S)-2-methylbutyl]fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 87844763
4,4,5,5-tetramethyl-2-(4-pentacyclo[12.3.3.01,14.02,7.08,13]icosa-2(7),3,5,8,10,12-hexaenyl)-1,3,2-dioxaborolane
CID 140808883
4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-3-yl]-1,3,2-dioxaborolane
CID 153294242
2-[9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102153044
2-(9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 140941455
tert-butyl 2-[9-(2,2-dimethylpropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]acetate
CID 140780062
4,4,5,5-tetramethyl-2-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-yl-1,3,2-dioxaborolane
CID 140873240
4,4,5,5-tetramethyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]-9-yl]-1,3,2-dioxaborolane
CID 140768909
9-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole
CID 11850072
4,4,5,5-tetramethyl-2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-yl-1,3,2-dioxaborolane
CID 155639948
CID 142315314
CID 142315314
4,4,5,5-tetramethyl-2-[9-methyl-7-[9-methyl-7-[9-methyl-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-9-(trifluoromethyl)fluoren-2-yl]-1,3,2-dioxaborolane
CID 59512924

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-bis(3-methylbutyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[9,9-bis(3-methylbutyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 59801291) is 2-[9,9-bis(3-methylbutyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[9,9-bis(3-methylbutyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[9,9-bis(3-methylbutyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)CCC1(CCC(C)C)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 2-[9,9-bis(3-methylbutyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is NLZVUPBYMVMESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41BO2/c1-20(2)15-17-29(18-16-21(3)4)25-12-10-9-11-23(25)24-14-13-22(19-26(24)29)30-31-27(5,6)28(7,8)32-30/h9-14,19-21H,15-18H2,1-8H3.
What are the key properties of 2-[9,9-bis(3-methylbutyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[9,9-bis(3-methylbutyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 432.46 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,9-bis(3-methylbutyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 59801291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).