2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-3-phenyl-1H-benzimidazol-3-ium;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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C161H142B3Br4ClIN10O7+ — CID 158209307

IUPAC2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-3-phenyl-1H-benzimidazol-3-ium;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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc(-c2[nH]c3ccccc3[n+]2-c2ccccc2)cc1.Brc1ccc(I)cc1.Brc1ccc(N(c2ccccc2)c2cccc3ccccc23)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C.Nc1ccccc1Cc1ccccc1.O=C(Cl)c1ccc(Br)cc1.c1ccc(N(c2ccc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc(Nc2cccc3ccccc23)cc1
InChIInChI=1S/C41H29N3.C25H25BN2O2.C22H16BrN.C19H13BrN2.C16H13N.C13H13N.C12H24B2O4.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;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;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;1-8H3;1-4H;1-4H/p+1
InChIKeyMKLLPYPORLXWCU-UHFFFAOYSA-O
MW2843.38 g/mol
LogP43.49
Rot. Bonds20

About 2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-3-phenyl-1H-benzimidazol-3-ium;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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-3-phenyl-1H-benzimidazol-3-ium;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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158209307) has the molecular formula C161H142B3Br4ClIN10O7+ and a molecular weight of 2843.38 g/mol. Its IUPAC name is 2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-3-phenyl-1H-benzimidazol-3-ium;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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-3-phenyl-1H-benzimidazol-3-ium;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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID158209307
Molecular FormulaC161H142B3Br4ClIN10O7+
Molecular Weight2843.38 g/mol
Exact Mass2837.68
IUPAC Name2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-3-phenyl-1H-benzimidazol-3-ium;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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc(-c2[nH]c3ccccc3[n+]2-c2ccccc2)cc1.Brc1ccc(I)cc1.Brc1ccc(N(c2ccccc2)c2cccc3ccccc23)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)OC1(C)C.Nc1ccccc1Cc1ccccc1.O=C(Cl)c1ccc(Br)cc1.c1ccc(N(c2ccc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc(Nc2cccc3ccccc23)cc1
InChIInChI=1S/C41H29N3.C25H25BN2O2.C22H16BrN.C19H13BrN2.C16H13N.C13H13N.C12H24B2O4.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;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;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;1-8H3;1-4H;1-4H/p+1
InChIKeyMKLLPYPORLXWCU-UHFFFAOYSA-O
XLogP43.49
TPSA172.29 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms187
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002843.38
LogP ≤ 543.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-3-phenyl-1H-benzimidazol-3-ium;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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-3-phenyl-1H-benzimidazol-3-ium;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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-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)-3-phenyl-1H-benzimidazol-3-ium;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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158209307) is 2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-3-phenyl-1H-benzimidazol-3-ium;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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-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)-3-phenyl-1H-benzimidazol-3-ium;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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-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)-3-phenyl-1H-benzimidazol-3-ium;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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc(-c2[nH]c3ccccc3[n+]2-c2ccccc2)cc1.Brc1ccc(I)cc1.Brc1ccc(N(c2ccccc2)c2cccc3ccccc23)cc1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(-c3nc4ccccc4n3-c3ccccc3)cc2)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)-3-phenyl-1H-benzimidazol-3-ium;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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is MKLLPYPORLXWCU-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H29N3.C25H25BN2O2.C22H16BrN.C19H13BrN2.C16H13N.C13H13N.C12H24B2O4.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;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;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;1-8H3;1-4H;1-4H/p+1.
What are the key properties of 2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-3-phenyl-1H-benzimidazol-3-ium;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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-3-phenyl-1H-benzimidazol-3-ium;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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2843.38 g/mol, XLogP of 43.49, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylaniline;4-bromobenzoyl chloride;1-bromo-4-iodobenzene;2-(4-bromophenyl)-3-phenyl-1H-benzimidazol-3-ium;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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158209307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).