1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-[4-[2-[3-[1-[3-methyl-2-[4-[2-[3-[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]imidazol-4-yl]-2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-3-phenylimidazol-4-yl]ethyl]phenyl]benzimidazole

C126H127B3N12O6 — CID 153182744

IUPAC1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-[4-[2-[3-[1-[3-methyl-2-[4-[2-[3-[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]imidazol-4-yl]-2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-3-phenylimidazol-4-yl]ethyl]phenyl]benzimidazole
SMILESCn1ccnc1-c1ccc(CCc2cc(CCc3ccc(-c4ncc(C(Cc5ccc(-c6nccn6-c6ccccc6)cc5)c5cc(CCc6ccc(-c7ncc(C(Cc8ccc(-c9nc%10ccccc%10n9C)cc8)c8cc(CCc9ccc(-c%10nc%11ccccc%11n%10C)cc9)cc(B9OC(C)(C)C(C)(C)O9)c8)n7-c7ccccc7)cc6)cc(B6OC(C)(C)C(C)(C)O6)c5)n4C)cc3)cc(B3OC(C)(C)C(C)(C)O3)c2)cc1
InChIInChI=1S/C126H127B3N12O6/c1-121(2)122(3,4)143-127(142-121)102-74-90(39-35-84-43-55-94(56-44-84)115-130-67-69-136(115)13)71-91(75-102)40-36-85-45-57-95(58-46-85)116-132-82-113(139(116)16)107(78-88-51-63-96(64-52-88)117-131-68-70-140(117)105-27-19-17-20-28-105)100-72-92(76-103(80-100)128-144-123(5,6)124(7,8)145-128)41-37-86-47-59-97(60-48-86)118-133-83-114(141(118)106-29-21-18-22-30-106)108(79-89-53-65-99(66-54-89)120-135-110-32-24-26-34-112(110)138(120)15)101-73-93(77-104(81-101)129-146-125(9,10)126(11,12)147-129)42-38-87-49-61-98(62-50-87)119-134-109-31-23-25-33-111(109)137(119)14/h17-34,43-77,80-83,107-108H,35-42,78-79H2,1-16H3
InChIKeyWGMIEWZCLMWSAE-UHFFFAOYSA-N
MW1937.92 g/mol
LogP24.09
Rot. Bonds31

About 1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-[4-[2-[3-[1-[3-methyl-2-[4-[2-[3-[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]imidazol-4-yl]-2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-3-phenylimidazol-4-yl]ethyl]phenyl]benzimidazole

1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-[4-[2-[3-[1-[3-methyl-2-[4-[2-[3-[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]imidazol-4-yl]-2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-3-phenylimidazol-4-yl]ethyl]phenyl]benzimidazole (PubChem CID 153182744) has the molecular formula C126H127B3N12O6 and a molecular weight of 1937.92 g/mol. Its IUPAC name is 1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-[4-[2-[3-[1-[3-methyl-2-[4-[2-[3-[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]imidazol-4-yl]-2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-3-phenylimidazol-4-yl]ethyl]phenyl]benzimidazole.

Molecular Properties

Compound Name1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-[4-[2-[3-[1-[3-methyl-2-[4-[2-[3-[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]imidazol-4-yl]-2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-3-phenylimidazol-4-yl]ethyl]phenyl]benzimidazole
PubChem CID153182744
Molecular FormulaC126H127B3N12O6
Molecular Weight1937.92 g/mol
Exact Mass1937.03
IUPAC Name1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-[4-[2-[3-[1-[3-methyl-2-[4-[2-[3-[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]imidazol-4-yl]-2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-3-phenylimidazol-4-yl]ethyl]phenyl]benzimidazole
SMILESCn1ccnc1-c1ccc(CCc2cc(CCc3ccc(-c4ncc(C(Cc5ccc(-c6nccn6-c6ccccc6)cc5)c5cc(CCc6ccc(-c7ncc(C(Cc8ccc(-c9nc%10ccccc%10n9C)cc8)c8cc(CCc9ccc(-c%10nc%11ccccc%11n%10C)cc9)cc(B9OC(C)(C)C(C)(C)O9)c8)n7-c7ccccc7)cc6)cc(B6OC(C)(C)C(C)(C)O6)c5)n4C)cc3)cc(B3OC(C)(C)C(C)(C)O3)c2)cc1
InChIInChI=1S/C126H127B3N12O6/c1-121(2)122(3,4)143-127(142-121)102-74-90(39-35-84-43-55-94(56-44-84)115-130-67-69-136(115)13)71-91(75-102)40-36-85-45-57-95(58-46-85)116-132-82-113(139(116)16)107(78-88-51-63-96(64-52-88)117-131-68-70-140(117)105-27-19-17-20-28-105)100-72-92(76-103(80-100)128-144-123(5,6)124(7,8)145-128)41-37-86-47-59-97(60-48-86)118-133-83-114(141(118)106-29-21-18-22-30-106)108(79-89-53-65-99(66-54-89)120-135-110-32-24-26-34-112(110)138(120)15)101-73-93(77-104(81-101)129-146-125(9,10)126(11,12)147-129)42-38-87-49-61-98(62-50-87)119-134-109-31-23-25-33-111(109)137(119)14/h17-34,43-77,80-83,107-108H,35-42,78-79H2,1-16H3
InChIKeyWGMIEWZCLMWSAE-UHFFFAOYSA-N
XLogP24.09
TPSA162.30 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001937.92
LogP ≤ 524.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-[4-[2-[3-[1-[3-methyl-2-[4-[2-[3-[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]imidazol-4-yl]-2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-3-phenylimidazol-4-yl]ethyl]phenyl]benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-[4-[2-[3-[1-[3-methyl-2-[4-[2-[3-[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]imidazol-4-yl]-2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-3-phenylimidazol-4-yl]ethyl]phenyl]benzimidazole?
The IUPAC name of 1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-[4-[2-[3-[1-[3-methyl-2-[4-[2-[3-[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]imidazol-4-yl]-2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-3-phenylimidazol-4-yl]ethyl]phenyl]benzimidazole (CID 153182744) is 1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-[4-[2-[3-[1-[3-methyl-2-[4-[2-[3-[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]imidazol-4-yl]-2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-3-phenylimidazol-4-yl]ethyl]phenyl]benzimidazole.
What is the SMILES notation for 1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-[4-[2-[3-[1-[3-methyl-2-[4-[2-[3-[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]imidazol-4-yl]-2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-3-phenylimidazol-4-yl]ethyl]phenyl]benzimidazole?
The canonical SMILES for 1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-[4-[2-[3-[1-[3-methyl-2-[4-[2-[3-[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]imidazol-4-yl]-2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-3-phenylimidazol-4-yl]ethyl]phenyl]benzimidazole is Cn1ccnc1-c1ccc(CCc2cc(CCc3ccc(-c4ncc(C(Cc5ccc(-c6nccn6-c6ccccc6)cc5)c5cc(CCc6ccc(-c7ncc(C(Cc8ccc(-c9nc%10ccccc%10n9C)cc8)c8cc(CCc9ccc(-c%10nc%11ccccc%11n%10C)cc9)cc(B9OC(C)(C)C(C)(C)O9)c8)n7-c7ccccc7)cc6)cc(B6OC(C)(C)C(C)(C)O6)c5)n4C)cc3)cc(B3OC(C)(C)C(C)(C)O3)c2)cc1.
What is the InChIKey of 1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-[4-[2-[3-[1-[3-methyl-2-[4-[2-[3-[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]imidazol-4-yl]-2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-3-phenylimidazol-4-yl]ethyl]phenyl]benzimidazole?
The InChIKey is WGMIEWZCLMWSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H127B3N12O6/c1-121(2)122(3,4)143-127(142-121)102-74-90(39-35-84-43-55-94(56-44-84)115-130-67-69-136(115)13)71-91(75-102)40-36-85-45-57-95(58-46-85)116-132-82-113(139(116)16)107(78-88-51-63-96(64-52-88)117-131-68-70-140(117)105-27-19-17-20-28-105)100-72-92(76-103(80-100)128-144-123(5,6)124(7,8)145-128)41-37-86-47-59-97(60-48-86)118-133-83-114(141(118)106-29-21-18-22-30-106)108(79-89-53-65-99(66-54-89)120-135-110-32-24-26-34-112(110)138(120)15)101-73-93(77-104(81-101)129-146-125(9,10)126(11,12)147-129)42-38-87-49-61-98(62-50-87)119-134-109-31-23-25-33-111(109)137(119)14/h17-34,43-77,80-83,107-108H,35-42,78-79H2,1-16H3.
What are the key properties of 1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-[4-[2-[3-[1-[3-methyl-2-[4-[2-[3-[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]imidazol-4-yl]-2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-3-phenylimidazol-4-yl]ethyl]phenyl]benzimidazole?
1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-[4-[2-[3-[1-[3-methyl-2-[4-[2-[3-[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]imidazol-4-yl]-2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-3-phenylimidazol-4-yl]ethyl]phenyl]benzimidazole has a molecular weight of 1937.92 g/mol, XLogP of 24.09, 31 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[2-[4-[2-[3-[1-[3-methyl-2-[4-[2-[3-[2-[4-(1-methylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]imidazol-4-yl]-2-[4-(1-phenylimidazol-2-yl)phenyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]phenyl]-3-phenylimidazol-4-yl]ethyl]phenyl]benzimidazole is sourced from PubChem (CID 153182744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).