4,4,5,5-tetramethyl-2-[7-methyl-7-octyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,2-dioxaborolane

C30H46B2O4S2 — CID 90361915

IUPAC4,4,5,5-tetramethyl-2-[7-methyl-7-octyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,2-dioxaborolane
SMILESCCCCCCCCC1(C)c2cc(B3OC(C)(C)C(C)(C)O3)sc2-c2sc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C30H46B2O4S2/c1-11-12-13-14-15-16-17-30(10)20-18-22(31-33-26(2,3)27(4,5)34-31)37-24(20)25-21(30)19-23(38-25)32-35-28(6,7)29(8,9)36-32/h18-19H,11-17H2,1-10H3
InChIKeyGRJZGITXTZIBGT-UHFFFAOYSA-N
MW556.45 g/mol
LogP7.45
Rot. Bonds9

About 4,4,5,5-tetramethyl-2-[7-methyl-7-octyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[7-methyl-7-octyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,2-dioxaborolane (PubChem CID 90361915) has the molecular formula C30H46B2O4S2 and a molecular weight of 556.45 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[7-methyl-7-octyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[7-methyl-7-octyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,2-dioxaborolane
PubChem CID90361915
Molecular FormulaC30H46B2O4S2
Molecular Weight556.45 g/mol
Exact Mass556.30
IUPAC Name4,4,5,5-tetramethyl-2-[7-methyl-7-octyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,2-dioxaborolane
SMILESCCCCCCCCC1(C)c2cc(B3OC(C)(C)C(C)(C)O3)sc2-c2sc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C30H46B2O4S2/c1-11-12-13-14-15-16-17-30(10)20-18-22(31-33-26(2,3)27(4,5)34-31)37-24(20)25-21(30)19-23(38-25)32-35-28(6,7)29(8,9)36-32/h18-19H,11-17H2,1-10H3
InChIKeyGRJZGITXTZIBGT-UHFFFAOYSA-N
XLogP7.45
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.45
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[7-methyl-7-octyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-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-[7-methyl-7-octyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[7-methyl-7-octyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,2-dioxaborolane (CID 90361915) is 4,4,5,5-tetramethyl-2-[7-methyl-7-octyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[7-methyl-7-octyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[7-methyl-7-octyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,2-dioxaborolane is CCCCCCCCC1(C)c2cc(B3OC(C)(C)C(C)(C)O3)sc2-c2sc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[7-methyl-7-octyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,2-dioxaborolane?
The InChIKey is GRJZGITXTZIBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46B2O4S2/c1-11-12-13-14-15-16-17-30(10)20-18-22(31-33-26(2,3)27(4,5)34-31)37-24(20)25-21(30)19-23(38-25)32-35-28(6,7)29(8,9)36-32/h18-19H,11-17H2,1-10H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[7-methyl-7-octyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[7-methyl-7-octyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,2-dioxaborolane has a molecular weight of 556.45 g/mol, XLogP of 7.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[7-methyl-7-octyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 90361915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).