4,4,5,5-tetramethyl-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane

C35H46B2O4 — CID 90385541

IUPAC4,4,5,5-tetramethyl-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-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)c3c2C2CCC3CC2)OC1(C)C
InChIInChI=1S/C35H46B2O4/c1-32(2)33(3,4)39-36(38-32)26-17-15-24(28-20-9-11-21(12-10-20)30(26)28)25-16-18-27(31-23-14-13-22(19-23)29(25)31)37-40-34(5,6)35(7,8)41-37/h15-18,20-23H,9-14,19H2,1-8H3
InChIKeyWHBMKGVDDBQIFI-UHFFFAOYSA-N
MW552.37 g/mol
LogP7.07
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane (PubChem CID 90385541) has the molecular formula C35H46B2O4 and a molecular weight of 552.37 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-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-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane
PubChem CID90385541
Molecular FormulaC35H46B2O4
Molecular Weight552.37 g/mol
Exact Mass552.36
IUPAC Name4,4,5,5-tetramethyl-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-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)c3c2C2CCC3CC2)OC1(C)C
InChIInChI=1S/C35H46B2O4/c1-32(2)33(3,4)39-36(38-32)26-17-15-24(28-20-9-11-21(12-10-20)30(26)28)25-16-18-27(31-23-14-13-22(19-23)29(25)31)37-40-34(5,6)35(7,8)41-37/h15-18,20-23H,9-14,19H2,1-8H3
InChIKeyWHBMKGVDDBQIFI-UHFFFAOYSA-N
XLogP7.07
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.37
LogP ≤ 57.07
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-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-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-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-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-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane (CID 90385541) is 4,4,5,5-tetramethyl-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-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-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-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-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-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)c3c2C2CCC3CC2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane?
The InChIKey is WHBMKGVDDBQIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46B2O4/c1-32(2)33(3,4)39-36(38-32)26-17-15-24(28-20-9-11-21(12-10-20)30(26)28)25-16-18-27(31-23-14-13-22(19-23)29(25)31)37-40-34(5,6)35(7,8)41-37/h15-18,20-23H,9-14,19H2,1-8H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane has a molecular weight of 552.37 g/mol, XLogP of 7.07, 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-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 90385541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).