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

C52H45BN4O2 — CID 142439005

IUPAC1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzimidazole
SMILESCn1c(-c2ccc(-c3ccccc3-c3cc(B4OC(C)(C)C(C)(C)O4)cc(-c4ccccc4-c4ccc(-c5nc6ccccc6n5C)cc4)c3)cc2)nc2ccccc21
InChIInChI=1S/C52H45BN4O2/c1-51(2)52(3,4)59-53(58-51)40-32-38(43-17-9-7-15-41(43)34-23-27-36(28-24-34)49-54-45-19-11-13-21-47(45)56(49)5)31-39(33-40)44-18-10-8-16-42(44)35-25-29-37(30-26-35)50-55-46-20-12-14-22-48(46)57(50)6/h7-33H,1-6H3
InChIKeyJKDQXQQBHYPZTE-UHFFFAOYSA-N
MW768.77 g/mol
LogP11.76
Rot. Bonds7

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

1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzimidazole (PubChem CID 142439005) has the molecular formula C52H45BN4O2 and a molecular weight of 768.77 g/mol. Its IUPAC name is 1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzimidazole.

Molecular Properties

Compound Name1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzimidazole
PubChem CID142439005
Molecular FormulaC52H45BN4O2
Molecular Weight768.77 g/mol
Exact Mass768.36
IUPAC Name1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzimidazole
SMILESCn1c(-c2ccc(-c3ccccc3-c3cc(B4OC(C)(C)C(C)(C)O4)cc(-c4ccccc4-c4ccc(-c5nc6ccccc6n5C)cc4)c3)cc2)nc2ccccc21
InChIInChI=1S/C52H45BN4O2/c1-51(2)52(3,4)59-53(58-51)40-32-38(43-17-9-7-15-41(43)34-23-27-36(28-24-34)49-54-45-19-11-13-21-47(45)56(49)5)31-39(33-40)44-18-10-8-16-42(44)35-25-29-37(30-26-35)50-55-46-20-12-14-22-48(46)57(50)6/h7-33H,1-6H3
InChIKeyJKDQXQQBHYPZTE-UHFFFAOYSA-N
XLogP11.76
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.77
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzimidazole?
The IUPAC name of 1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzimidazole (CID 142439005) is 1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzimidazole.
What is the SMILES notation for 1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzimidazole?
The canonical SMILES for 1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzimidazole is Cn1c(-c2ccc(-c3ccccc3-c3cc(B4OC(C)(C)C(C)(C)O4)cc(-c4ccccc4-c4ccc(-c5nc6ccccc6n5C)cc4)c3)cc2)nc2ccccc21.
What is the InChIKey of 1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzimidazole?
The InChIKey is JKDQXQQBHYPZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H45BN4O2/c1-51(2)52(3,4)59-53(58-51)40-32-38(43-17-9-7-15-41(43)34-23-27-36(28-24-34)49-54-45-19-11-13-21-47(45)56(49)5)31-39(33-40)44-18-10-8-16-42(44)35-25-29-37(30-26-35)50-55-46-20-12-14-22-48(46)57(50)6/h7-33H,1-6H3.
What are the key properties of 1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzimidazole?
1-methyl-2-[4-[2-[3-[2-[4-(1-methylbenzimidazol-2-yl)phenyl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzimidazole has a molecular weight of 768.77 g/mol, XLogP of 11.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]benzimidazole is sourced from PubChem (CID 142439005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).