4-methyl-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]-N-[4-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-1-yl]phenyl]methyl]phenyl]aniline

C68H56BN7O2 — CID 123377300

IUPAC4-methyl-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]-N-[4-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-1-yl]phenyl]methyl]phenyl]aniline
SMILESCc1ccc(N(c2ccc(Cc3ccc(-n4c(-c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)nc5ccccc54)cc3)cc2)c2ccc(-c3cnc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cn3)cc2)cc1
InChIInChI=1S/C68H56BN7O2/c1-46-19-35-55(36-20-46)74(57-41-31-50(32-42-57)62-45-70-61(44-71-62)49-25-27-51(28-26-49)65-72-59-15-9-11-17-63(59)75(65)54-13-7-6-8-14-54)56-37-21-47(22-38-56)43-48-23-39-58(40-24-48)76-64-18-12-10-16-60(64)73-66(76)52-29-33-53(34-30-52)69-77-67(2,3)68(4,5)78-69/h6-42,44-45H,43H2,1-5H3
InChIKeyGUFMBFVWXIKJET-UHFFFAOYSA-N
MW1014.05 g/mol
LogP15.49
Rot. Bonds12

About 4-methyl-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]-N-[4-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-1-yl]phenyl]methyl]phenyl]aniline

4-methyl-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]-N-[4-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-1-yl]phenyl]methyl]phenyl]aniline (PubChem CID 123377300) has the molecular formula C68H56BN7O2 and a molecular weight of 1014.05 g/mol. Its IUPAC name is 4-methyl-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]-N-[4-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-1-yl]phenyl]methyl]phenyl]aniline.

Molecular Properties

Compound Name4-methyl-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]-N-[4-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-1-yl]phenyl]methyl]phenyl]aniline
PubChem CID123377300
Molecular FormulaC68H56BN7O2
Molecular Weight1014.05 g/mol
Exact Mass1013.46
IUPAC Name4-methyl-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]-N-[4-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-1-yl]phenyl]methyl]phenyl]aniline
SMILESCc1ccc(N(c2ccc(Cc3ccc(-n4c(-c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)nc5ccccc54)cc3)cc2)c2ccc(-c3cnc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cn3)cc2)cc1
InChIInChI=1S/C68H56BN7O2/c1-46-19-35-55(36-20-46)74(57-41-31-50(32-42-57)62-45-70-61(44-71-62)49-25-27-51(28-26-49)65-72-59-15-9-11-17-63(59)75(65)54-13-7-6-8-14-54)56-37-21-47(22-38-56)43-48-23-39-58(40-24-48)76-64-18-12-10-16-60(64)73-66(76)52-29-33-53(34-30-52)69-77-67(2,3)68(4,5)78-69/h6-42,44-45H,43H2,1-5H3
InChIKeyGUFMBFVWXIKJET-UHFFFAOYSA-N
XLogP15.49
TPSA83.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.05
LogP ≤ 515.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]-N-[4-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-1-yl]phenyl]methyl]phenyl]aniline with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]-N-[4-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-1-yl]phenyl]methyl]phenyl]aniline?
The IUPAC name of 4-methyl-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]-N-[4-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-1-yl]phenyl]methyl]phenyl]aniline (CID 123377300) is 4-methyl-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]-N-[4-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-1-yl]phenyl]methyl]phenyl]aniline.
What is the SMILES notation for 4-methyl-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]-N-[4-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-1-yl]phenyl]methyl]phenyl]aniline?
The canonical SMILES for 4-methyl-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]-N-[4-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-1-yl]phenyl]methyl]phenyl]aniline is Cc1ccc(N(c2ccc(Cc3ccc(-n4c(-c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)nc5ccccc54)cc3)cc2)c2ccc(-c3cnc(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cn3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]-N-[4-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-1-yl]phenyl]methyl]phenyl]aniline?
The InChIKey is GUFMBFVWXIKJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H56BN7O2/c1-46-19-35-55(36-20-46)74(57-41-31-50(32-42-57)62-45-70-61(44-71-62)49-25-27-51(28-26-49)65-72-59-15-9-11-17-63(59)75(65)54-13-7-6-8-14-54)56-37-21-47(22-38-56)43-48-23-39-58(40-24-48)76-64-18-12-10-16-60(64)73-66(76)52-29-33-53(34-30-52)69-77-67(2,3)68(4,5)78-69/h6-42,44-45H,43H2,1-5H3.
What are the key properties of 4-methyl-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]-N-[4-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-1-yl]phenyl]methyl]phenyl]aniline?
4-methyl-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]-N-[4-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-1-yl]phenyl]methyl]phenyl]aniline has a molecular weight of 1014.05 g/mol, XLogP of 15.49, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]-N-[4-[[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazol-1-yl]phenyl]methyl]phenyl]aniline is sourced from PubChem (CID 123377300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).