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

C92H78BBrN10O2 — CID 158006569

IUPACN-[4-(5-bromopyrazin-2-yl)phenyl]-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESCC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C.Cc1ccccc1N(c1ccc(-c2cnc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cn2)cc1)c1ccccc1C.Cc1ccccc1N(c1ccc(-c2cnc(Br)cn2)cc1)c1ccccc1C
InChIInChI=1S/C43H33N5.C25H25BN2O2.C24H20BrN3/c1-30-12-6-9-17-40(30)47(41-18-10-7-13-31(41)2)36-26-24-33(25-27-36)39-29-44-38(28-45-39)32-20-22-34(23-21-32)43-46-37-16-8-11-19-42(37)48(43)35-14-4-3-5-15-35;1-24(2)25(3,4)30-26(29-24)19-16-14-18(15-17-19)23-27-21-12-8-9-13-22(21)28(23)20-10-6-5-7-11-20;1-17-7-3-5-9-22(17)28(23-10-6-4-8-18(23)2)20-13-11-19(12-14-20)21-15-27-24(25)16-26-21/h3-29H,1-2H3;5-17H,1-4H3;3-16H,1-2H3
InChIKeyFEJBDXPKVUJBRR-UHFFFAOYSA-N
MW1446.42 g/mol
LogP22.89
Rot. Bonds14

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

N-[4-(5-bromopyrazin-2-yl)phenyl]-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (PubChem CID 158006569) has the molecular formula C92H78BBrN10O2 and a molecular weight of 1446.42 g/mol. Its IUPAC name is N-[4-(5-bromopyrazin-2-yl)phenyl]-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.

Molecular Properties

Compound NameN-[4-(5-bromopyrazin-2-yl)phenyl]-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
PubChem CID158006569
Molecular FormulaC92H78BBrN10O2
Molecular Weight1446.42 g/mol
Exact Mass1444.56
IUPAC NameN-[4-(5-bromopyrazin-2-yl)phenyl]-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole
SMILESCC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C.Cc1ccccc1N(c1ccc(-c2cnc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cn2)cc1)c1ccccc1C.Cc1ccccc1N(c1ccc(-c2cnc(Br)cn2)cc1)c1ccccc1C
InChIInChI=1S/C43H33N5.C25H25BN2O2.C24H20BrN3/c1-30-12-6-9-17-40(30)47(41-18-10-7-13-31(41)2)36-26-24-33(25-27-36)39-29-44-38(28-45-39)32-20-22-34(23-21-32)43-46-37-16-8-11-19-42(37)48(43)35-14-4-3-5-15-35;1-24(2)25(3,4)30-26(29-24)19-16-14-18(15-17-19)23-27-21-12-8-9-13-22(21)28(23)20-10-6-5-7-11-20;1-17-7-3-5-9-22(17)28(23-10-6-4-8-18(23)2)20-13-11-19(12-14-20)21-15-27-24(25)16-26-21/h3-29H,1-2H3;5-17H,1-4H3;3-16H,1-2H3
InChIKeyFEJBDXPKVUJBRR-UHFFFAOYSA-N
XLogP22.89
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001446.42
LogP ≤ 522.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[4-(5-bromopyrazin-2-yl)phenyl]-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[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 N-[4-(5-bromopyrazin-2-yl)phenyl]-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The IUPAC name of N-[4-(5-bromopyrazin-2-yl)phenyl]-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole (CID 158006569) is N-[4-(5-bromopyrazin-2-yl)phenyl]-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole.
What is the SMILES notation for N-[4-(5-bromopyrazin-2-yl)phenyl]-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The canonical SMILES for N-[4-(5-bromopyrazin-2-yl)phenyl]-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C.Cc1ccccc1N(c1ccc(-c2cnc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cn2)cc1)c1ccccc1C.Cc1ccccc1N(c1ccc(-c2cnc(Br)cn2)cc1)c1ccccc1C.
What is the InChIKey of N-[4-(5-bromopyrazin-2-yl)phenyl]-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
The InChIKey is FEJBDXPKVUJBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33N5.C25H25BN2O2.C24H20BrN3/c1-30-12-6-9-17-40(30)47(41-18-10-7-13-31(41)2)36-26-24-33(25-27-36)39-29-44-38(28-45-39)32-20-22-34(23-21-32)43-46-37-16-8-11-19-42(37)48(43)35-14-4-3-5-15-35;1-24(2)25(3,4)30-26(29-24)19-16-14-18(15-17-19)23-27-21-12-8-9-13-22(21)28(23)20-10-6-5-7-11-20;1-17-7-3-5-9-22(17)28(23-10-6-4-8-18(23)2)20-13-11-19(12-14-20)21-15-27-24(25)16-26-21/h3-29H,1-2H3;5-17H,1-4H3;3-16H,1-2H3.
What are the key properties of N-[4-(5-bromopyrazin-2-yl)phenyl]-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole?
N-[4-(5-bromopyrazin-2-yl)phenyl]-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole has a molecular weight of 1446.42 g/mol, XLogP of 22.89, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-bromopyrazin-2-yl)phenyl]-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyrazin-2-yl]phenyl]aniline;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 158006569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).