4,4,5,5-tetramethyl-2-[5-[6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentylsulfanyl]hexylsulfanyl]pentyl]-1,3,2-dioxaborolane

C28H56B2O4S2 — CID 142299980

IUPAC4,4,5,5-tetramethyl-2-[5-[6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentylsulfanyl]hexylsulfanyl]pentyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(CCCCCSCCCCCCSCCCCCB2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C28H56B2O4S2/c1-25(2)26(3,4)32-29(31-25)19-13-11-17-23-35-21-15-9-10-16-22-36-24-18-12-14-20-30-33-27(5,6)28(7,8)34-30/h9-24H2,1-8H3
InChIKeyFGCMBOCMNYSGBR-UHFFFAOYSA-N
MW542.51 g/mol
LogP8.54
Rot. Bonds19

About 4,4,5,5-tetramethyl-2-[5-[6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentylsulfanyl]hexylsulfanyl]pentyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[5-[6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentylsulfanyl]hexylsulfanyl]pentyl]-1,3,2-dioxaborolane (PubChem CID 142299980) has the molecular formula C28H56B2O4S2 and a molecular weight of 542.51 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[5-[6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentylsulfanyl]hexylsulfanyl]pentyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[5-[6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentylsulfanyl]hexylsulfanyl]pentyl]-1,3,2-dioxaborolane
PubChem CID142299980
Molecular FormulaC28H56B2O4S2
Molecular Weight542.51 g/mol
Exact Mass542.38
IUPAC Name4,4,5,5-tetramethyl-2-[5-[6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentylsulfanyl]hexylsulfanyl]pentyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(CCCCCSCCCCCCSCCCCCB2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C28H56B2O4S2/c1-25(2)26(3,4)32-29(31-25)19-13-11-17-23-35-21-15-9-10-16-22-36-24-18-12-14-20-30-33-27(5,6)28(7,8)34-30/h9-24H2,1-8H3
InChIKeyFGCMBOCMNYSGBR-UHFFFAOYSA-N
XLogP8.54
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.51
LogP ≤ 58.54
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-[5-[6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentylsulfanyl]hexylsulfanyl]pentyl]-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-[5-[6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentylsulfanyl]hexylsulfanyl]pentyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[5-[6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentylsulfanyl]hexylsulfanyl]pentyl]-1,3,2-dioxaborolane (CID 142299980) is 4,4,5,5-tetramethyl-2-[5-[6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentylsulfanyl]hexylsulfanyl]pentyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[5-[6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentylsulfanyl]hexylsulfanyl]pentyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[5-[6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentylsulfanyl]hexylsulfanyl]pentyl]-1,3,2-dioxaborolane is CC1(C)OB(CCCCCSCCCCCCSCCCCCB2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[5-[6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentylsulfanyl]hexylsulfanyl]pentyl]-1,3,2-dioxaborolane?
The InChIKey is FGCMBOCMNYSGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56B2O4S2/c1-25(2)26(3,4)32-29(31-25)19-13-11-17-23-35-21-15-9-10-16-22-36-24-18-12-14-20-30-33-27(5,6)28(7,8)34-30/h9-24H2,1-8H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[5-[6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentylsulfanyl]hexylsulfanyl]pentyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[5-[6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentylsulfanyl]hexylsulfanyl]pentyl]-1,3,2-dioxaborolane has a molecular weight of 542.51 g/mol, XLogP of 8.54, 19 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-[5-[6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentylsulfanyl]hexylsulfanyl]pentyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 142299980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).