(4R,5R)-2-[(1S)-2-[(4R,5R)-4,5-diphenyl-1,3,2-dioxaborolan-2-yl]-1-(4-methoxyphenyl)ethyl]-4,5-diphenyl-1,3,2-dioxaborolane

C37H34B2O5 — CID 102095585

IUPAC(4R,5R)-2-[(1S)-2-[(4R,5R)-4,5-diphenyl-1,3,2-dioxaborolan-2-yl]-1-(4-methoxyphenyl)ethyl]-4,5-diphenyl-1,3,2-dioxaborolane
SMILESCOc1ccc([C@H](CB2O[C@H](c3ccccc3)[C@@H](c3ccccc3)O2)B2O[C@H](c3ccccc3)[C@@H](c3ccccc3)O2)cc1
InChIInChI=1S/C37H34B2O5/c1-40-32-24-22-27(23-25-32)33(39-43-36(30-18-10-4-11-19-30)37(44-39)31-20-12-5-13-21-31)26-38-41-34(28-14-6-2-7-15-28)35(42-38)29-16-8-3-9-17-29/h2-25,33-37H,26H2,1H3/t33-,34+,35+,36+,37+/m0/s1
InChIKeyDMSHJLXOVIKLGV-SZBSHBPNSA-N
MW580.30 g/mol
LogP8.35
Rot. Bonds9

About (4R,5R)-2-[(1S)-2-[(4R,5R)-4,5-diphenyl-1,3,2-dioxaborolan-2-yl]-1-(4-methoxyphenyl)ethyl]-4,5-diphenyl-1,3,2-dioxaborolane

(4R,5R)-2-[(1S)-2-[(4R,5R)-4,5-diphenyl-1,3,2-dioxaborolan-2-yl]-1-(4-methoxyphenyl)ethyl]-4,5-diphenyl-1,3,2-dioxaborolane (PubChem CID 102095585) has the molecular formula C37H34B2O5 and a molecular weight of 580.30 g/mol. Its IUPAC name is (4R,5R)-2-[(1S)-2-[(4R,5R)-4,5-diphenyl-1,3,2-dioxaborolan-2-yl]-1-(4-methoxyphenyl)ethyl]-4,5-diphenyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name(4R,5R)-2-[(1S)-2-[(4R,5R)-4,5-diphenyl-1,3,2-dioxaborolan-2-yl]-1-(4-methoxyphenyl)ethyl]-4,5-diphenyl-1,3,2-dioxaborolane
PubChem CID102095585
Molecular FormulaC37H34B2O5
Molecular Weight580.30 g/mol
Exact Mass580.26
IUPAC Name(4R,5R)-2-[(1S)-2-[(4R,5R)-4,5-diphenyl-1,3,2-dioxaborolan-2-yl]-1-(4-methoxyphenyl)ethyl]-4,5-diphenyl-1,3,2-dioxaborolane
SMILESCOc1ccc([C@H](CB2O[C@H](c3ccccc3)[C@@H](c3ccccc3)O2)B2O[C@H](c3ccccc3)[C@@H](c3ccccc3)O2)cc1
InChIInChI=1S/C37H34B2O5/c1-40-32-24-22-27(23-25-32)33(39-43-36(30-18-10-4-11-19-30)37(44-39)31-20-12-5-13-21-31)26-38-41-34(28-14-6-2-7-15-28)35(42-38)29-16-8-3-9-17-29/h2-25,33-37H,26H2,1H3/t33-,34+,35+,36+,37+/m0/s1
InChIKeyDMSHJLXOVIKLGV-SZBSHBPNSA-N
XLogP8.35
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.30
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,5R)-2-[(1S)-2-[(4R,5R)-4,5-diphenyl-1,3,2-dioxaborolan-2-yl]-1-(4-methoxyphenyl)ethyl]-4,5-diphenyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

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CID 10259813
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CID 70877905
1-methoxy-4-(3-phenylcyclobutyl)benzene
CID 125465439
1-[bis(4-methoxyphenyl)methyl]-4-phenylbenzene
CID 134976312
(4-methoxyphenyl)-phenyliodanium bromide
CID 11058256
(4-methoxyphenyl)methyl-phenyliodanium
CID 22385450
N-[dimethoxyphosphoryl-(4-methoxyphenyl)methyl]aniline
CID 3558398
1-[(1S,2R,3R,4S)-2,3-dimethyl-4-phenylcyclobutyl]-4-methoxybenzene
CID 134955785
(4-methoxyphenyl)methanedithiol
CID 19893185
2-[(1R,2R)-1-(4-methoxyphenyl)-1-phenylpropan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102503580
2-(4-methoxyphenyl)propane-1,3-diamine
CID 20546608
[(1R,2R,3S)-2-(4-methoxyphenyl)-3-phenylcyclopropyl]methanol
CID 177492101

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-[(1S)-2-[(4R,5R)-4,5-diphenyl-1,3,2-dioxaborolan-2-yl]-1-(4-methoxyphenyl)ethyl]-4,5-diphenyl-1,3,2-dioxaborolane?
The IUPAC name of (4R,5R)-2-[(1S)-2-[(4R,5R)-4,5-diphenyl-1,3,2-dioxaborolan-2-yl]-1-(4-methoxyphenyl)ethyl]-4,5-diphenyl-1,3,2-dioxaborolane (CID 102095585) is (4R,5R)-2-[(1S)-2-[(4R,5R)-4,5-diphenyl-1,3,2-dioxaborolan-2-yl]-1-(4-methoxyphenyl)ethyl]-4,5-diphenyl-1,3,2-dioxaborolane.
What is the SMILES notation for (4R,5R)-2-[(1S)-2-[(4R,5R)-4,5-diphenyl-1,3,2-dioxaborolan-2-yl]-1-(4-methoxyphenyl)ethyl]-4,5-diphenyl-1,3,2-dioxaborolane?
The canonical SMILES for (4R,5R)-2-[(1S)-2-[(4R,5R)-4,5-diphenyl-1,3,2-dioxaborolan-2-yl]-1-(4-methoxyphenyl)ethyl]-4,5-diphenyl-1,3,2-dioxaborolane is COc1ccc([C@H](CB2O[C@H](c3ccccc3)[C@@H](c3ccccc3)O2)B2O[C@H](c3ccccc3)[C@@H](c3ccccc3)O2)cc1.
What is the InChIKey of (4R,5R)-2-[(1S)-2-[(4R,5R)-4,5-diphenyl-1,3,2-dioxaborolan-2-yl]-1-(4-methoxyphenyl)ethyl]-4,5-diphenyl-1,3,2-dioxaborolane?
The InChIKey is DMSHJLXOVIKLGV-SZBSHBPNSA-N. The full InChI is InChI=1S/C37H34B2O5/c1-40-32-24-22-27(23-25-32)33(39-43-36(30-18-10-4-11-19-30)37(44-39)31-20-12-5-13-21-31)26-38-41-34(28-14-6-2-7-15-28)35(42-38)29-16-8-3-9-17-29/h2-25,33-37H,26H2,1H3/t33-,34+,35+,36+,37+/m0/s1.
What are the key properties of (4R,5R)-2-[(1S)-2-[(4R,5R)-4,5-diphenyl-1,3,2-dioxaborolan-2-yl]-1-(4-methoxyphenyl)ethyl]-4,5-diphenyl-1,3,2-dioxaborolane?
(4R,5R)-2-[(1S)-2-[(4R,5R)-4,5-diphenyl-1,3,2-dioxaborolan-2-yl]-1-(4-methoxyphenyl)ethyl]-4,5-diphenyl-1,3,2-dioxaborolane has a molecular weight of 580.30 g/mol, XLogP of 8.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-[(1S)-2-[(4R,5R)-4,5-diphenyl-1,3,2-dioxaborolan-2-yl]-1-(4-methoxyphenyl)ethyl]-4,5-diphenyl-1,3,2-dioxaborolane is sourced from PubChem (CID 102095585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).