4,4,5,5-tetramethyl-2-(1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl)-1,3,2-dioxaborolane

C27H35BO2 — CID 178037002

IUPAC4,4,5,5-tetramethyl-2-(1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl)-1,3,2-dioxaborolane
SMILESCC1(C)CC2(CC(C)(C)c3cc(B4OC(C)(C)C(C)(C)O4)ccc32)c2ccccc21
InChIInChI=1S/C27H35BO2/c1-23(2)16-27(20-12-10-9-11-19(20)23)17-24(3,4)22-15-18(13-14-21(22)27)28-29-25(5,6)26(7,8)30-28/h9-15H,16-17H2,1-8H3
InChIKeyJRNFBNACOODUKZ-UHFFFAOYSA-N
MW402.39 g/mol
LogP5.63
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-(1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl)-1,3,2-dioxaborolane (PubChem CID 178037002) has the molecular formula C27H35BO2 and a molecular weight of 402.39 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl)-1,3,2-dioxaborolane
PubChem CID178037002
Molecular FormulaC27H35BO2
Molecular Weight402.39 g/mol
Exact Mass402.27
IUPAC Name4,4,5,5-tetramethyl-2-(1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl)-1,3,2-dioxaborolane
SMILESCC1(C)CC2(CC(C)(C)c3cc(B4OC(C)(C)C(C)(C)O4)ccc32)c2ccccc21
InChIInChI=1S/C27H35BO2/c1-23(2)16-27(20-12-10-9-11-19(20)23)17-24(3,4)22-15-18(13-14-21(22)27)28-29-25(5,6)26(7,8)30-28/h9-15H,16-17H2,1-8H3
InChIKeyJRNFBNACOODUKZ-UHFFFAOYSA-N
XLogP5.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.39
LogP ≤ 55.63
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

1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]
CID 621575
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
4,4,5,5-tetramethyl-2-spiro[benzo[c]chromene-6,9'-fluorene]-3'-yl-1,3,2-dioxaborolane
CID 142602960
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
diphenyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
CID 177083301
4,4,5,5-tetramethyl-2-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane
CID 58793126
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
2-(9',9'-dimethylspiro[cyclohexane-1,14'-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene]-6'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162519765
2-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162519746
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
5,5,7,7-tetramethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6H-cyclopenta[c]pyridine
CID 140676905
2-(6,6-diphenylbenzo[c]chromen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 168802834

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl)-1,3,2-dioxaborolane (CID 178037002) is 4,4,5,5-tetramethyl-2-(1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl)-1,3,2-dioxaborolane is CC1(C)CC2(CC(C)(C)c3cc(B4OC(C)(C)C(C)(C)O4)ccc32)c2ccccc21.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl)-1,3,2-dioxaborolane?
The InChIKey is JRNFBNACOODUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BO2/c1-23(2)16-27(20-12-10-9-11-19(20)23)17-24(3,4)22-15-18(13-14-21(22)27)28-29-25(5,6)26(7,8)30-28/h9-15H,16-17H2,1-8H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl)-1,3,2-dioxaborolane has a molecular weight of 402.39 g/mol, XLogP of 5.63, 1 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-(1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 178037002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).