4,4,5,5-tetramethyl-2-[6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane

C32H42B2O4 — CID 90054085

IUPAC4,4,5,5-tetramethyl-2-[6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)c4c3C3CCC4C3)c3c2CCC3)OC1(C)C
InChIInChI=1S/C32H42B2O4/c1-29(2)30(3,4)36-33(35-29)25-16-14-22(21-10-9-11-23(21)25)24-15-17-26(28-20-13-12-19(18-20)27(24)28)34-37-31(5,6)32(7,8)38-34/h14-17,19-20H,9-13,18H2,1-8H3
InChIKeyKUBUQOFPCGDRCW-UHFFFAOYSA-N
MW512.31 g/mol
LogP5.81
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-[6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane (PubChem CID 90054085) has the molecular formula C32H42B2O4 and a molecular weight of 512.31 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane
PubChem CID90054085
Molecular FormulaC32H42B2O4
Molecular Weight512.31 g/mol
Exact Mass512.33
IUPAC Name4,4,5,5-tetramethyl-2-[6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)c4c3C3CCC4C3)c3c2CCC3)OC1(C)C
InChIInChI=1S/C32H42B2O4/c1-29(2)30(3,4)36-33(35-29)25-16-14-22(21-10-9-11-23(21)25)24-15-17-26(28-20-13-12-19(18-20)27(24)28)34-37-31(5,6)32(7,8)38-34/h14-17,19-20H,9-13,18H2,1-8H3
InChIKeyKUBUQOFPCGDRCW-UHFFFAOYSA-N
XLogP5.81
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.31
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane (CID 90054085) is 4,4,5,5-tetramethyl-2-[6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)c4c3C3CCC4C3)c3c2CCC3)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane?
The InChIKey is KUBUQOFPCGDRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42B2O4/c1-29(2)30(3,4)36-33(35-29)25-16-14-22(21-10-9-11-23(21)25)24-15-17-26(28-20-13-12-19(18-20)27(24)28)34-37-31(5,6)32(7,8)38-34/h14-17,19-20H,9-13,18H2,1-8H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane has a molecular weight of 512.31 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-4-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 90054085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).