2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C29H37BO2 — CID 172603786

IUPAC2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1CC2CC(C)C3(c4ccccc4-c4c(B5OC(C)(C)C(C)(C)O5)cccc43)C(C1)C2
InChIInChI=1S/C29H37BO2/c1-18-14-20-16-19(2)29(21(15-18)17-20)23-11-8-7-10-22(23)26-24(29)12-9-13-25(26)30-31-27(3,4)28(5,6)32-30/h7-13,18-21H,14-17H2,1-6H3
InChIKeyBBEBFQYSBGAWOC-UHFFFAOYSA-N
MW428.43 g/mol
LogP6.34
Rot. Bonds1

About 2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 172603786) has the molecular formula C29H37BO2 and a molecular weight of 428.43 g/mol. Its IUPAC name is 2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID172603786
Molecular FormulaC29H37BO2
Molecular Weight428.43 g/mol
Exact Mass428.29
IUPAC Name2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1CC2CC(C)C3(c4ccccc4-c4c(B5OC(C)(C)C(C)(C)O5)cccc43)C(C1)C2
InChIInChI=1S/C29H37BO2/c1-18-14-20-16-19(2)29(21(15-18)17-20)23-11-8-7-10-22(23)26-24(29)12-9-13-25(26)30-31-27(3,4)28(5,6)32-30/h7-13,18-21H,14-17H2,1-6H3
InChIKeyBBEBFQYSBGAWOC-UHFFFAOYSA-N
XLogP6.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.43
LogP ≤ 56.34
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-[6-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)dibenzothiophen-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174092329
4,4,5,5-tetramethyl-2-(7-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-1,3,2-dioxaborolane
CID 164819559
N,N-bis(9,9-dimethylfluoren-2-yl)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-amine
CID 155393732
4,4,5,5-tetramethyl-2-spiro[cyclobutane-1,9'-fluorene]-4'-yl-1,3,2-dioxaborolane
CID 162519788
3-[10-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)anthracen-9-yl]-9-phenylcarbazole
CID 167165210
9-spiro[adamantane-2,9'-fluorene]-4'-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 164810145
3'-(7-chloro-9,9-dimethylfluoren-2-yl)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]
CID 156573187
N-[4-[(1R,2S,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-N-[4-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-4-phenylaniline
CID 168722482
4,4,5,5-tetramethyl-2-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-1,3,2-dioxaborolane
CID 164819128
(1R,2S,3S,7R)-N-[(1S,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl]-N-(3,4-diphenylphenyl)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-amine
CID 168722463
3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[adamantane-2,9'-indeno[2,1-b]pyridine]
CID 174030858
2-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 167162779

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 172603786) is 2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1CC2CC(C)C3(c4ccccc4-c4c(B5OC(C)(C)C(C)(C)O5)cccc43)C(C1)C2.
What is the InChIKey of 2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is BBEBFQYSBGAWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BO2/c1-18-14-20-16-19(2)29(21(15-18)17-20)23-11-8-7-10-22(23)26-24(29)12-9-13-25(26)30-31-27(3,4)28(5,6)32-30/h7-13,18-21H,14-17H2,1-6H3.
What are the key properties of 2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 428.43 g/mol, XLogP of 6.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 172603786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).