2-[3,5-bis[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole

C63H63B3N6O6 — CID 140838476

IUPAC2-[3,5-bis[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESCC1(C)OB(c2ccc(-n3c(-c4cc(-c5nc6ccccc6n5-c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)cc(-c5nc6ccccc6n5-c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)c4)nc4ccccc43)cc2)OC1(C)C
InChIInChI=1S/C63H63B3N6O6/c1-58(2)59(3,4)74-64(73-58)43-25-31-46(32-26-43)70-52-22-16-13-19-49(52)67-55(70)40-37-41(56-68-50-20-14-17-23-53(50)71(56)47-33-27-44(28-34-47)65-75-60(5,6)61(7,8)76-65)39-42(38-40)57-69-51-21-15-18-24-54(51)72(57)48-35-29-45(30-36-48)66-77-62(9,10)63(11,12)78-66/h13-39H,1-12H3
InChIKeyCMNOUMXDJWASOO-UHFFFAOYSA-N
MW1032.67 g/mol
LogP11.60
Rot. Bonds9

About 2-[3,5-bis[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole

2-[3,5-bis[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (PubChem CID 140838476) has the molecular formula C63H63B3N6O6 and a molecular weight of 1032.67 g/mol. Its IUPAC name is 2-[3,5-bis[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name2-[3,5-bis[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
PubChem CID140838476
Molecular FormulaC63H63B3N6O6
Molecular Weight1032.67 g/mol
Exact Mass1032.51
IUPAC Name2-[3,5-bis[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESCC1(C)OB(c2ccc(-n3c(-c4cc(-c5nc6ccccc6n5-c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)cc(-c5nc6ccccc6n5-c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)c4)nc4ccccc43)cc2)OC1(C)C
InChIInChI=1S/C63H63B3N6O6/c1-58(2)59(3,4)74-64(73-58)43-25-31-46(32-26-43)70-52-22-16-13-19-49(52)67-55(70)40-37-41(56-68-50-20-14-17-23-53(50)71(56)47-33-27-44(28-34-47)65-75-60(5,6)61(7,8)76-65)39-42(38-40)57-69-51-21-15-18-24-54(51)72(57)48-35-29-45(30-36-48)66-77-62(9,10)63(11,12)78-66/h13-39H,1-12H3
InChIKeyCMNOUMXDJWASOO-UHFFFAOYSA-N
XLogP11.60
TPSA108.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.67
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[3,5-bis[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The IUPAC name of 2-[3,5-bis[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (CID 140838476) is 2-[3,5-bis[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.
What is the SMILES notation for 2-[3,5-bis[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The canonical SMILES for 2-[3,5-bis[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is CC1(C)OB(c2ccc(-n3c(-c4cc(-c5nc6ccccc6n5-c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)cc(-c5nc6ccccc6n5-c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)c4)nc4ccccc43)cc2)OC1(C)C.
What is the InChIKey of 2-[3,5-bis[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The InChIKey is CMNOUMXDJWASOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H63B3N6O6/c1-58(2)59(3,4)74-64(73-58)43-25-31-46(32-26-43)70-52-22-16-13-19-49(52)67-55(70)40-37-41(56-68-50-20-14-17-23-53(50)71(56)47-33-27-44(28-34-47)65-75-60(5,6)61(7,8)76-65)39-42(38-40)57-69-51-21-15-18-24-54(51)72(57)48-35-29-45(30-36-48)66-77-62(9,10)63(11,12)78-66/h13-39H,1-12H3.
What are the key properties of 2-[3,5-bis[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
2-[3,5-bis[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole has a molecular weight of 1032.67 g/mol, XLogP of 11.60, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 140838476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).