4,4,5,5-tetramethyl-2-[4-[(3R)-3-phenylpent-1-ynyl]phenyl]-1,3,2-dioxaborolane

C23H27BO2 — CID 138911295

IUPAC4,4,5,5-tetramethyl-2-[4-[(3R)-3-phenylpent-1-ynyl]phenyl]-1,3,2-dioxaborolane
SMILESCC[C@@H](C#Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccccc1
InChIInChI=1S/C23H27BO2/c1-6-19(20-10-8-7-9-11-20)15-12-18-13-16-21(17-14-18)24-25-22(2,3)23(4,5)26-24/h7-11,13-14,16-17,19H,6H2,1-5H3/t19-/m0/s1
InChIKeyHIDGWMQNBKTURK-IBGZPJMESA-N
MW346.28 g/mol
LogP4.53
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-[4-[(3R)-3-phenylpent-1-ynyl]phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-[(3R)-3-phenylpent-1-ynyl]phenyl]-1,3,2-dioxaborolane (PubChem CID 138911295) has the molecular formula C23H27BO2 and a molecular weight of 346.28 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-[(3R)-3-phenylpent-1-ynyl]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-[(3R)-3-phenylpent-1-ynyl]phenyl]-1,3,2-dioxaborolane
PubChem CID138911295
Molecular FormulaC23H27BO2
Molecular Weight346.28 g/mol
Exact Mass346.21
IUPAC Name4,4,5,5-tetramethyl-2-[4-[(3R)-3-phenylpent-1-ynyl]phenyl]-1,3,2-dioxaborolane
SMILESCC[C@@H](C#Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccccc1
InChIInChI=1S/C23H27BO2/c1-6-19(20-10-8-7-9-11-20)15-12-18-13-16-21(17-14-18)24-25-22(2,3)23(4,5)26-24/h7-11,13-14,16-17,19H,6H2,1-5H3/t19-/m0/s1
InChIKeyHIDGWMQNBKTURK-IBGZPJMESA-N
XLogP4.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-[(3R)-3-phenylpent-1-ynyl]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-[(3R)-3-phenylpent-1-ynyl]phenyl]-1,3,2-dioxaborolane (CID 138911295) is 4,4,5,5-tetramethyl-2-[4-[(3R)-3-phenylpent-1-ynyl]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-[(3R)-3-phenylpent-1-ynyl]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-[(3R)-3-phenylpent-1-ynyl]phenyl]-1,3,2-dioxaborolane is CC[C@@H](C#Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccccc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-[(3R)-3-phenylpent-1-ynyl]phenyl]-1,3,2-dioxaborolane?
The InChIKey is HIDGWMQNBKTURK-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27BO2/c1-6-19(20-10-8-7-9-11-20)15-12-18-13-16-21(17-14-18)24-25-22(2,3)23(4,5)26-24/h7-11,13-14,16-17,19H,6H2,1-5H3/t19-/m0/s1.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-[(3R)-3-phenylpent-1-ynyl]phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-[(3R)-3-phenylpent-1-ynyl]phenyl]-1,3,2-dioxaborolane has a molecular weight of 346.28 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[4-[(3R)-3-phenylpent-1-ynyl]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 138911295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).