2-[(Z,3S)-3,6-diphenylhex-5-en-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C24H31BO2 — CID 102579217

IUPAC2-[(Z,3S)-3,6-diphenylhex-5-en-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC[C@](C/C=C\c1ccccc1)(B1OC(C)(C)C(C)(C)O1)c1ccccc1
InChIInChI=1S/C24H31BO2/c1-6-24(21-17-11-8-12-18-21,19-13-16-20-14-9-7-10-15-20)25-26-22(2,3)23(4,5)27-25/h7-18H,6,19H2,1-5H3/b16-13-/t24-/m1/s1
InChIKeyUKXGFQXUSZSEJH-ODTUPPAISA-N
MW362.32 g/mol
LogP6.07
Rot. Bonds6

About 2-[(Z,3S)-3,6-diphenylhex-5-en-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(Z,3S)-3,6-diphenylhex-5-en-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 102579217) has the molecular formula C24H31BO2 and a molecular weight of 362.32 g/mol. Its IUPAC name is 2-[(Z,3S)-3,6-diphenylhex-5-en-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(Z,3S)-3,6-diphenylhex-5-en-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID102579217
Molecular FormulaC24H31BO2
Molecular Weight362.32 g/mol
Exact Mass362.24
IUPAC Name2-[(Z,3S)-3,6-diphenylhex-5-en-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC[C@](C/C=C\c1ccccc1)(B1OC(C)(C)C(C)(C)O1)c1ccccc1
InChIInChI=1S/C24H31BO2/c1-6-24(21-17-11-8-12-18-21,19-13-16-20-14-9-7-10-15-20)25-26-22(2,3)23(4,5)27-25/h7-18H,6,19H2,1-5H3/b16-13-/t24-/m1/s1
InChIKeyUKXGFQXUSZSEJH-ODTUPPAISA-N
XLogP6.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.32
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1'-Biphenyl-4-yl-boronic acid
CID 151253
(3-Phenylphenyl)boronic acid
CID 2734315
2-(4-Biphenylyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11989651
Biphenyl-2-boronic acid
CID 4589187
4,4,5,5-tetramethyl-2-((E)-2-phenylethenyl)-1,3,2-dioxaborolane
CID 5708413
4,4,5,5-Tetramethyl-2-(4-nonylphenyl)-1,3,2-dioxaborolane
CID 57391611
2-(4'-Fluoro-[1,1'-biphenyl]-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 57396519
(E)-2-(2,4-Difluorostyryl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 16218154
4-tert-Butylphenylboronic acid pinacol ester
CID 2757248
4,4,5,5-Tetramethyl-2-(naphthalen-1-yl)-1,3,2-dioxaborolane
CID 2760174
4,4,5,5-Tetramethyl-2-(m-tolyl)-1,3,2-dioxaborolane
CID 2760598
4,4,5,5-Tetramethyl-2-[3-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 2760604

Frequently Asked Questions

What is the IUPAC name of 2-[(Z,3S)-3,6-diphenylhex-5-en-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(Z,3S)-3,6-diphenylhex-5-en-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 102579217) is 2-[(Z,3S)-3,6-diphenylhex-5-en-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(Z,3S)-3,6-diphenylhex-5-en-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(Z,3S)-3,6-diphenylhex-5-en-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC[C@](C/C=C\c1ccccc1)(B1OC(C)(C)C(C)(C)O1)c1ccccc1.
What is the InChIKey of 2-[(Z,3S)-3,6-diphenylhex-5-en-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is UKXGFQXUSZSEJH-ODTUPPAISA-N. The full InChI is InChI=1S/C24H31BO2/c1-6-24(21-17-11-8-12-18-21,19-13-16-20-14-9-7-10-15-20)25-26-22(2,3)23(4,5)27-25/h7-18H,6,19H2,1-5H3/b16-13-/t24-/m1/s1.
What are the key properties of 2-[(Z,3S)-3,6-diphenylhex-5-en-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(Z,3S)-3,6-diphenylhex-5-en-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 362.32 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z,3S)-3,6-diphenylhex-5-en-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 102579217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).