tert-butyl 2-[9-(2,2-dimethylpropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]acetate

C30H41BO4 — CID 140780062

IUPACtert-butyl 2-[9-(2,2-dimethylpropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]acetate
SMILESCC(C)(C)CC1(CC(=O)OC(C)(C)C)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C30H41BO4/c1-26(2,3)19-30(18-25(32)33-27(4,5)6)23-14-12-11-13-21(23)22-16-15-20(17-24(22)30)31-34-28(7,8)29(9,10)35-31/h11-17H,18-19H2,1-10H3
InChIKeyKQTSLDQDSLWELD-UHFFFAOYSA-N
MW476.47 g/mol
LogP6.42
Rot. Bonds4

About tert-butyl 2-[9-(2,2-dimethylpropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]acetate

tert-butyl 2-[9-(2,2-dimethylpropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]acetate (PubChem CID 140780062) has the molecular formula C30H41BO4 and a molecular weight of 476.47 g/mol. Its IUPAC name is tert-butyl 2-[9-(2,2-dimethylpropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[9-(2,2-dimethylpropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]acetate
PubChem CID140780062
Molecular FormulaC30H41BO4
Molecular Weight476.47 g/mol
Exact Mass476.31
IUPAC Nametert-butyl 2-[9-(2,2-dimethylpropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]acetate
SMILESCC(C)(C)CC1(CC(=O)OC(C)(C)C)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C30H41BO4/c1-26(2,3)19-30(18-25(32)33-27(4,5)6)23-14-12-11-13-21(23)22-16-15-20(17-24(22)30)31-34-28(7,8)29(9,10)35-31/h11-17H,18-19H2,1-10H3
InChIKeyKQTSLDQDSLWELD-UHFFFAOYSA-N
XLogP6.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.47
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[9,9-bis(3-methylbutyl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59801291
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
tert-butyl 2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylacetate
CID 59354128
ethyl 6-[9-(6-ethoxy-6-oxohexyl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]hexanoate
CID 171591073
3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylic acid
CID 153409459
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
tert-butyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153444479
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
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
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
CID 140882037
tert-butyl 2-[2-(naphthalen-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate
CID 11961363

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[9-(2,2-dimethylpropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]acetate?
The IUPAC name of 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) is tert-butyl 2-[9-(2,2-dimethylpropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]acetate.
What is the SMILES notation for tert-butyl 2-[9-(2,2-dimethylpropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]acetate?
The canonical SMILES for tert-butyl 2-[9-(2,2-dimethylpropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]acetate is CC(C)(C)CC1(CC(=O)OC(C)(C)C)c2ccccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of tert-butyl 2-[9-(2,2-dimethylpropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]acetate?
The InChIKey is KQTSLDQDSLWELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41BO4/c1-26(2,3)19-30(18-25(32)33-27(4,5)6)23-14-12-11-13-21(23)22-16-15-20(17-24(22)30)31-34-28(7,8)29(9,10)35-31/h11-17H,18-19H2,1-10H3.
What are the key properties of tert-butyl 2-[9-(2,2-dimethylpropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]acetate?
tert-butyl 2-[9-(2,2-dimethylpropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]acetate has a molecular weight of 476.47 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[9-(2,2-dimethylpropyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-9-yl]acetate is sourced from PubChem (CID 140780062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).