2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]phenyl]aniline

C104H86BBrN10O2 — CID 159107922

IUPAC2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]phenyl]aniline
SMILESBrc1ccc(-c2nc3ccccc3n2-c2ccccc2)nc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)nc5)cn4)cc3)cc2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cn4)cc3)cc2)cc1
InChIInChI=1S/C49H37N5.C37H37BN2O2.C18H12BrN3/c1-34-12-24-42(25-13-34)53(43-26-14-35(2)15-27-43)44-28-20-37(21-29-44)36-16-18-38(19-17-36)45-30-22-39(32-50-45)40-23-31-47(51-33-40)49-52-46-10-6-7-11-48(46)54(49)41-8-4-3-5-9-41;1-26-7-18-32(19-8-26)40(33-20-9-27(2)10-21-33)34-22-15-29(16-23-34)28-11-13-30(14-12-28)35-24-17-31(25-39-35)38-41-36(3,4)37(5,6)42-38;19-13-10-11-16(20-12-13)18-21-15-8-4-5-9-17(15)22(18)14-6-2-1-3-7-14/h3-33H,1-2H3;7-25H,1-6H3;1-12H
InChIKeyKECVXCACPZKTDD-UHFFFAOYSA-N
MW1598.62 g/mol
LogP26.22
Rot. Bonds16

About 2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]phenyl]aniline

2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]phenyl]aniline (PubChem CID 159107922) has the molecular formula C104H86BBrN10O2 and a molecular weight of 1598.62 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]phenyl]aniline.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]phenyl]aniline
PubChem CID159107922
Molecular FormulaC104H86BBrN10O2
Molecular Weight1598.62 g/mol
Exact Mass1596.62
IUPAC Name2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]phenyl]aniline
SMILESBrc1ccc(-c2nc3ccccc3n2-c2ccccc2)nc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)nc5)cn4)cc3)cc2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cn4)cc3)cc2)cc1
InChIInChI=1S/C49H37N5.C37H37BN2O2.C18H12BrN3/c1-34-12-24-42(25-13-34)53(43-26-14-35(2)15-27-43)44-28-20-37(21-29-44)36-16-18-38(19-17-36)45-30-22-39(32-50-45)40-23-31-47(51-33-40)49-52-46-10-6-7-11-48(46)54(49)41-8-4-3-5-9-41;1-26-7-18-32(19-8-26)40(33-20-9-27(2)10-21-33)34-22-15-29(16-23-34)28-11-13-30(14-12-28)35-24-17-31(25-39-35)38-41-36(3,4)37(5,6)42-38;19-13-10-11-16(20-12-13)18-21-15-8-4-5-9-17(15)22(18)14-6-2-1-3-7-14/h3-33H,1-2H3;7-25H,1-6H3;1-12H
InChIKeyKECVXCACPZKTDD-UHFFFAOYSA-N
XLogP26.22
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001598.62
LogP ≤ 526.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]phenyl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]phenyl]aniline?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]phenyl]aniline (CID 159107922) is 2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]phenyl]aniline.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]phenyl]aniline?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]phenyl]aniline is Brc1ccc(-c2nc3ccccc3n2-c2ccccc2)nc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)nc5)cn4)cc3)cc2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cn4)cc3)cc2)cc1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]phenyl]aniline?
The InChIKey is KECVXCACPZKTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N5.C37H37BN2O2.C18H12BrN3/c1-34-12-24-42(25-13-34)53(43-26-14-35(2)15-27-43)44-28-20-37(21-29-44)36-16-18-38(19-17-36)45-30-22-39(32-50-45)40-23-31-47(51-33-40)49-52-46-10-6-7-11-48(46)54(49)41-8-4-3-5-9-41;1-26-7-18-32(19-8-26)40(33-20-9-27(2)10-21-33)34-22-15-29(16-23-34)28-11-13-30(14-12-28)35-24-17-31(25-39-35)38-41-36(3,4)37(5,6)42-38;19-13-10-11-16(20-12-13)18-21-15-8-4-5-9-17(15)22(18)14-6-2-1-3-7-14/h3-33H,1-2H3;7-25H,1-6H3;1-12H.
What are the key properties of 2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]phenyl]aniline?
2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]phenyl]aniline has a molecular weight of 1598.62 g/mol, XLogP of 26.22, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-1-phenylbenzimidazole;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-[6-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]-2-pyridinyl]phenyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]phenyl]phenyl]aniline is sourced from PubChem (CID 159107922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).