2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethynylbenzene;bis([4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid)

C51H52B3BrN6O6 — CID 158468486

About 2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethynylbenzene;bis([4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid)

2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethynylbenzene;bis([4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid) (PubChem CID 158468486) has the molecular formula C51H52B3BrN6O6 and a molecular weight of 957.35 g/mol. Its IUPAC name is 2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethynylbenzene;bis([4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid).

Molecular Properties

• Compound Name: 2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethynylbenzene;bis([4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid)
• PubChem CID: 158468486
• Molecular Formula: C51H52B3BrN6O6
• Molecular Weight: 957.35 g/mol
• Exact Mass: 956.34
• IUPAC Name: 2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethynylbenzene;bis([4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid)
• SMILES: C#Cc1ccccc1.CC1(C)OB(c2ccc(CBr)cc2)OC1(C)C.OB(O)c1ccc(Cn2cc(-c3ccccc3)nn2)cc1.OB(O)c1ccc(Cn2cc(-c3ccccc3)nn2)cc1
• InChI: InChI=1S/2C15H14BN3O2.C13H18BBrO2.C8H6/c2*20-16(21)14-8-6-12(7-9-14)10-19-11-15(17-18-19)13-4-2-1-3-5-13;1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;1-2-8-6-4-3-5-7-8/h2*1-9,11,20-21H,10H2;5-8H,9H2,1-4H3;1,3-7H
• InChIKey: HGBCGMRGHBUDFW-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 160.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.35
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethynylbenzene;bis([4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid)?

The IUPAC name of 2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethynylbenzene;bis([4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid) (CID 158468486) is 2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethynylbenzene;bis([4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid).

What is the SMILES notation for 2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethynylbenzene;bis([4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid)?

The canonical SMILES for 2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethynylbenzene;bis([4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid) is C#Cc1ccccc1.CC1(C)OB(c2ccc(CBr)cc2)OC1(C)C.OB(O)c1ccc(Cn2cc(-c3ccccc3)nn2)cc1.OB(O)c1ccc(Cn2cc(-c3ccccc3)nn2)cc1.

What is the InChIKey of 2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethynylbenzene;bis([4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid)?

The InChIKey is HGBCGMRGHBUDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H14BN3O2.C13H18BBrO2.C8H6/c2*20-16(21)14-8-6-12(7-9-14)10-19-11-15(17-18-19)13-4-2-1-3-5-13;1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11;1-2-8-6-4-3-5-7-8/h2*1-9,11,20-21H,10H2;5-8H,9H2,1-4H3;1,3-7H.

What are the key properties of 2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethynylbenzene;bis([4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid)?

2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethynylbenzene;bis([4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid) has a molecular weight of 957.35 g/mol, XLogP of 5.89, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(bromomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethynylbenzene;bis([4-[(4-phenyltriazol-1-yl)methyl]phenyl]boronic acid) is sourced from PubChem (CID 158468486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).