4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethenyl]-1,3,2-dioxaborolane

C27H29BO2S — CID 171341442

IUPAC4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethenyl]-1,3,2-dioxaborolane
SMILESCc1ccc(S/C(=C(\B2OC(C)(C)C(C)(C)O2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H29BO2S/c1-20-16-18-23(19-17-20)31-25(22-14-10-7-11-15-22)24(21-12-8-6-9-13-21)28-29-26(2,3)27(4,5)30-28/h6-19H,1-5H3/b25-24-
InChIKeyRTRNHMHYPVOWDH-IZHYLOQSSA-N
MW428.41 g/mol
LogP7.29
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethenyl]-1,3,2-dioxaborolane (PubChem CID 171341442) has the molecular formula C27H29BO2S and a molecular weight of 428.41 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethenyl]-1,3,2-dioxaborolane
PubChem CID171341442
Molecular FormulaC27H29BO2S
Molecular Weight428.41 g/mol
Exact Mass428.20
IUPAC Name4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethenyl]-1,3,2-dioxaborolane
SMILESCc1ccc(S/C(=C(\B2OC(C)(C)C(C)(C)O2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H29BO2S/c1-20-16-18-23(19-17-20)31-25(22-14-10-7-11-15-22)24(21-12-8-6-9-13-21)28-29-26(2,3)27(4,5)30-28/h6-19H,1-5H3/b25-24-
InChIKeyRTRNHMHYPVOWDH-IZHYLOQSSA-N
XLogP7.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.41
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-[(Z)-1-phenylprop-1-enyl]-1,3,2-dioxaborolane
CID 15748693
4,4,5,5-tetramethyl-2-[(E)-3-phenylbut-2-en-2-yl]-1,3,2-dioxaborolane
CID 11196194
dimethyl-phenyl-[(1Z,3E)-1,2,3,4-tetraphenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)buta-1,3-dienyl]silane
CID 135061365
(E)-N,N-dibenzyl-2,3-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 156693279
ethyl (Z)-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate
CID 138976356
1-fluoro-4-[(E)-2-(4-fluorophenyl)sulfanyl-1,2-diphenylethenyl]sulfanylbenzene
CID 101499460
1-methoxy-4-[(E)-2-(4-methoxyphenyl)sulfanyl-1,2-diphenylethenyl]sulfanylbenzene
CID 14909159
4-hydroxy-3-(4-methylphenyl)sulfanyl-4-phenylbut-3-en-2-one
CID 3570696
(Z)-3-(4-methylphenyl)sulfanyl-3-phenylprop-2-enoic acid
CID 5385343
4,4,5,5-tetramethyl-2-(1,3,3,3-tetrafluoro-2-phenylprop-1-enyl)-1,3,2-dioxaborolane
CID 171112040
2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111920
N-(2,2-diphenylethenyl)-N-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 142733388

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethenyl]-1,3,2-dioxaborolane (CID 171341442) is 4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethenyl]-1,3,2-dioxaborolane is Cc1ccc(S/C(=C(\B2OC(C)(C)C(C)(C)O2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethenyl]-1,3,2-dioxaborolane?
The InChIKey is RTRNHMHYPVOWDH-IZHYLOQSSA-N. The full InChI is InChI=1S/C27H29BO2S/c1-20-16-18-23(19-17-20)31-25(22-14-10-7-11-15-22)24(21-12-8-6-9-13-21)28-29-26(2,3)27(4,5)30-28/h6-19H,1-5H3/b25-24-.
What are the key properties of 4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethenyl]-1,3,2-dioxaborolane has a molecular weight of 428.41 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[(E)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 171341442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).