2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-1-phenylbenzimidazole;N-(4-bromophenyl)-N-phenylnaphthalen-1-amine;N-phenylnaphthalen-1-amine;N-phenyl-N-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]naphthalen-1-amine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5-trimethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C159H137B3Br4ClIN10O7 — CID 158939786

About 2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-1-phenylbenzimidazole;N-(4-bromophenyl)-N-phenylnaphthalen-1-amine;N-phenylnaphthalen-1-amine;N-phenyl-N-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]naphthalen-1-amine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5-trimethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-1-phenylbenzimidazole;N-(4-bromophenyl)-N-phenylnaphthalen-1-amine;N-phenylnaphthalen-1-amine;N-phenyl-N-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]naphthalen-1-amine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5-trimethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158939786) has the molecular formula C159H137B3Br4ClIN10O7 and a molecular weight of 2814.32 g/mol. Its IUPAC name is 2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-1-phenylbenzimidazole;N-(4-bromophenyl)-N-phenylnaphthalen-1-amine;N-phenylnaphthalen-1-amine;N-phenyl-N-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]naphthalen-1-amine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5-trimethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-1-phenylbenzimidazole;N-(4-bromophenyl)-N-phenylnaphthalen-1-amine;N-phenylnaphthalen-1-amine;N-phenyl-N-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]naphthalen-1-amine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5-trimethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158939786
• Molecular Formula: C159H137B3Br4ClIN10O7
• Molecular Weight: 2814.32 g/mol
• Exact Mass: 2808.64
• IUPAC Name: 2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-1-phenylbenzimidazole;N-(4-bromophenyl)-N-phenylnaphthalen-1-amine;N-phenylnaphthalen-1-amine;N-phenyl-N-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]naphthalen-1-amine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5-trimethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.Brc1ccc(I)cc1.Brc1ccc(N(c2ccccc2)c2cccc3ccccc23)cc1.CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C.CC1OB(B2OC(C)C(C)(C)O2)OC1(C)C.Nc1ccccc1Cc1ccccc1.O=C(Cl)c1ccc(Br)cc1.c1ccc(N(c2ccc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc(Nc2cccc3ccccc23)cc1
• InChI: InChI=1S/C41H29N3.C25H25BN2O2.C22H16BrN.C19H13BrN2.C16H13N.C13H13N.C10H20B2O4.C7H4BrClO.C6H4BrI/c1-3-14-34(15-4-1)43(39-21-11-13-32-12-7-8-18-37(32)39)36-28-26-31(27-29-36)30-22-24-33(25-23-30)41-42-38-19-9-10-20-40(38)44(41)35-16-5-2-6-17-35;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;23-18-13-15-20(16-14-18)24(19-9-2-1-3-10-19)22-12-6-8-17-7-4-5-11-21(17)22;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16;14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11;1-7-9(3,4)15-11(13-7)12-14-8(2)10(5,6)16-12;8-6-3-1-5(2-4-6)7(9)10;7-5-1-3-6(8)4-2-5/h1-29H;5-17H,1-4H3;1-16H;1-13H;1-12,17H;1-9H,10,14H2;7-8H,1-6H3;1-4H;1-4H
• InChIKey: JKCIUKNWCQOJHU-UHFFFAOYSA-N
• XLogP: 43.30
• TPSA: 170.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2814.32
LogP ≤ 5	43.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-1-phenylbenzimidazole;N-(4-bromophenyl)-N-phenylnaphthalen-1-amine;N-phenylnaphthalen-1-amine;N-phenyl-N-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]naphthalen-1-amine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5-trimethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-1-phenylbenzimidazole;N-(4-bromophenyl)-N-phenylnaphthalen-1-amine;N-phenylnaphthalen-1-amine;N-phenyl-N-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]naphthalen-1-amine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5-trimethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158939786) is 2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-1-phenylbenzimidazole;N-(4-bromophenyl)-N-phenylnaphthalen-1-amine;N-phenylnaphthalen-1-amine;N-phenyl-N-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]naphthalen-1-amine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5-trimethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-1-phenylbenzimidazole;N-(4-bromophenyl)-N-phenylnaphthalen-1-amine;N-phenylnaphthalen-1-amine;N-phenyl-N-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]naphthalen-1-amine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5-trimethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-1-phenylbenzimidazole;N-(4-bromophenyl)-N-phenylnaphthalen-1-amine;N-phenylnaphthalen-1-amine;N-phenyl-N-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]naphthalen-1-amine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5-trimethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1.Brc1ccc(I)cc1.Brc1ccc(N(c2ccccc2)c2cccc3ccccc23)cc1.CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C.CC1OB(B2OC(C)C(C)(C)O2)OC1(C)C.Nc1ccccc1Cc1ccccc1.O=C(Cl)c1ccc(Br)cc1.c1ccc(N(c2ccc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc(Nc2cccc3ccccc23)cc1.

What is the InChIKey of 2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-1-phenylbenzimidazole;N-(4-bromophenyl)-N-phenylnaphthalen-1-amine;N-phenylnaphthalen-1-amine;N-phenyl-N-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]naphthalen-1-amine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5-trimethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is JKCIUKNWCQOJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N3.C25H25BN2O2.C22H16BrN.C19H13BrN2.C16H13N.C13H13N.C10H20B2O4.C7H4BrClO.C6H4BrI/c1-3-14-34(15-4-1)43(39-21-11-13-32-12-7-8-18-37(32)39)36-28-26-31(27-29-36)30-22-24-33(25-23-30)41-42-38-19-9-10-20-40(38)44(41)35-16-5-2-6-17-35;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;23-18-13-15-20(16-14-18)24(19-9-2-1-3-10-19)22-12-6-8-17-7-4-5-11-21(17)22;20-15-12-10-14(11-13-15)19-21-17-8-4-5-9-18(17)22(19)16-6-2-1-3-7-16;1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16;14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11;1-7-9(3,4)15-11(13-7)12-14-8(2)10(5,6)16-12;8-6-3-1-5(2-4-6)7(9)10;7-5-1-3-6(8)4-2-5/h1-29H;5-17H,1-4H3;1-16H;1-13H;1-12,17H;1-9H,10,14H2;7-8H,1-6H3;1-4H;1-4H.

What are the key properties of 2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-1-phenylbenzimidazole;N-(4-bromophenyl)-N-phenylnaphthalen-1-amine;N-phenylnaphthalen-1-amine;N-phenyl-N-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]naphthalen-1-amine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5-trimethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-1-phenylbenzimidazole;N-(4-bromophenyl)-N-phenylnaphthalen-1-amine;N-phenylnaphthalen-1-amine;N-phenyl-N-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]naphthalen-1-amine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5-trimethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2814.32 g/mol, XLogP of 43.30, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-1-phenylbenzimidazole;N-(4-bromophenyl)-N-phenylnaphthalen-1-amine;N-phenylnaphthalen-1-amine;N-phenyl-N-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]naphthalen-1-amine;1-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole;4,4,5-trimethyl-2-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158939786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).