2-bromoaniline;bromobenzene;3-bromobenzoyl chloride;3-bromo-N-(2-dibenzofuran-4-ylphenyl)benzamide;2-dibenzofuran-4-ylaniline;dibenzofuran-4-ylboronic acid;methane;14-methyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;iodide

C181H135B2Br4ClIN8O12- — CID 164956787

About 2-bromoaniline;bromobenzene;3-bromobenzoyl chloride;3-bromo-N-(2-dibenzofuran-4-ylphenyl)benzamide;2-dibenzofuran-4-ylaniline;dibenzofuran-4-ylboronic acid;methane;14-methyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;iodide

2-bromoaniline;bromobenzene;3-bromobenzoyl chloride;3-bromo-N-(2-dibenzofuran-4-ylphenyl)benzamide;2-dibenzofuran-4-ylaniline;dibenzofuran-4-ylboronic acid;methane;14-methyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;iodide (PubChem CID 164956787) has the molecular formula C181H135B2Br4ClIN8O12- and a molecular weight of 3117.71 g/mol. Its IUPAC name is 2-bromoaniline;bromobenzene;3-bromobenzoyl chloride;3-bromo-N-(2-dibenzofuran-4-ylphenyl)benzamide;2-dibenzofuran-4-ylaniline;dibenzofuran-4-ylboronic acid;methane;14-methyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;iodide.

Molecular Properties

• Compound Name: 2-bromoaniline;bromobenzene;3-bromobenzoyl chloride;3-bromo-N-(2-dibenzofuran-4-ylphenyl)benzamide;2-dibenzofuran-4-ylaniline;dibenzofuran-4-ylboronic acid;methane;14-methyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;iodide
• PubChem CID: 164956787
• Molecular Formula: C181H135B2Br4ClIN8O12-
• Molecular Weight: 3117.71 g/mol
• Exact Mass: 3111.59
• IUPAC Name: 2-bromoaniline;bromobenzene;3-bromobenzoyl chloride;3-bromo-N-(2-dibenzofuran-4-ylphenyl)benzamide;2-dibenzofuran-4-ylaniline;dibenzofuran-4-ylboronic acid;methane;14-methyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;iodide
• SMILES: Brc1ccccc1.C.C.C.CC1(C)OB(c2cccc(-c3nc4ccccc4c4c3ccc3c5ccccc5oc34)c2)OC1(C)C.Cc1nc2ccccc2c2c1ccc1c3ccccc3oc12.Nc1ccccc1-c1cccc2c1oc1ccccc12.Nc1ccccc1Br.O=C(Cl)c1cccc(Br)c1.O=C(Nc1ccccc1-c1cccc2c1oc1ccccc12)c1cccc(Br)c1.OB(O)c1cccc2c1oc1ccccc12.[I-].c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cccc(-c7nc8ccccc8c8c7ccc7c9ccccc9oc78)c6)c6ccccc56)nc4c3n2)cc1
• InChI: InChI=1S/C53H31N3O.C31H26BNO3.C25H16BrNO2.C20H13NO.C18H13NO.C12H9BO3.C7H4BrClO.C6H6BrN.C6H5Br.3CH4.HI/c1-2-11-32(12-3-1)45-29-23-33-21-22-34-24-30-47(56-52(34)51(33)54-45)40-26-25-37(38-15-4-5-16-39(38)40)35-13-10-14-36(31-35)50-44-28-27-42-41-17-7-9-20-48(41)57-53(42)49(44)43-18-6-8-19-46(43)55-50;1-30(2)31(3,4)36-32(35-30)20-11-9-10-19(18-20)28-24-17-16-22-21-12-6-8-15-26(21)34-29(22)27(24)23-13-5-7-14-25(23)33-28;26-17-8-5-7-16(15-17)25(28)27-22-13-3-1-9-18(22)20-11-6-12-21-19-10-2-4-14-23(19)29-24(20)21;1-12-13-10-11-15-14-6-3-5-9-18(14)22-20(15)19(13)16-7-2-4-8-17(16)21-12;19-16-10-3-1-6-12(16)14-8-5-9-15-13-7-2-4-11-17(13)20-18(14)15;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;8-6-3-1-2-5(4-6)7(9)10;7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6;;;;/h1-31H;5-18H,1-4H3;1-15H,(H,27,28);2-11H,1H3;1-11H,19H2;1-7,14-15H;1-4H;1-4H,8H2;1-5H;3*1H4;1H/p-1
• InChIKey: JTVPQWYYMLKBDG-UHFFFAOYSA-M
• XLogP: 46.64
• TPSA: 300.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3117.71
LogP ≤ 5	46.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromoaniline;bromobenzene;3-bromobenzoyl chloride;3-bromo-N-(2-dibenzofuran-4-ylphenyl)benzamide;2-dibenzofuran-4-ylaniline;dibenzofuran-4-ylboronic acid;methane;14-methyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;iodide?

The IUPAC name of 2-bromoaniline;bromobenzene;3-bromobenzoyl chloride;3-bromo-N-(2-dibenzofuran-4-ylphenyl)benzamide;2-dibenzofuran-4-ylaniline;dibenzofuran-4-ylboronic acid;methane;14-methyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;iodide (CID 164956787) is 2-bromoaniline;bromobenzene;3-bromobenzoyl chloride;3-bromo-N-(2-dibenzofuran-4-ylphenyl)benzamide;2-dibenzofuran-4-ylaniline;dibenzofuran-4-ylboronic acid;methane;14-methyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;iodide.

What is the SMILES notation for 2-bromoaniline;bromobenzene;3-bromobenzoyl chloride;3-bromo-N-(2-dibenzofuran-4-ylphenyl)benzamide;2-dibenzofuran-4-ylaniline;dibenzofuran-4-ylboronic acid;methane;14-methyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;iodide?

The canonical SMILES for 2-bromoaniline;bromobenzene;3-bromobenzoyl chloride;3-bromo-N-(2-dibenzofuran-4-ylphenyl)benzamide;2-dibenzofuran-4-ylaniline;dibenzofuran-4-ylboronic acid;methane;14-methyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;iodide is Brc1ccccc1.C.C.C.CC1(C)OB(c2cccc(-c3nc4ccccc4c4c3ccc3c5ccccc5oc34)c2)OC1(C)C.Cc1nc2ccccc2c2c1ccc1c3ccccc3oc12.Nc1ccccc1-c1cccc2c1oc1ccccc12.Nc1ccccc1Br.O=C(Cl)c1cccc(Br)c1.O=C(Nc1ccccc1-c1cccc2c1oc1ccccc12)c1cccc(Br)c1.OB(O)c1cccc2c1oc1ccccc12.[I-].c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6cccc(-c7nc8ccccc8c8c7ccc7c9ccccc9oc78)c6)c6ccccc56)nc4c3n2)cc1.

What is the InChIKey of 2-bromoaniline;bromobenzene;3-bromobenzoyl chloride;3-bromo-N-(2-dibenzofuran-4-ylphenyl)benzamide;2-dibenzofuran-4-ylaniline;dibenzofuran-4-ylboronic acid;methane;14-methyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;iodide?

The InChIKey is JTVPQWYYMLKBDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C53H31N3O.C31H26BNO3.C25H16BrNO2.C20H13NO.C18H13NO.C12H9BO3.C7H4BrClO.C6H6BrN.C6H5Br.3CH4.HI/c1-2-11-32(12-3-1)45-29-23-33-21-22-34-24-30-47(56-52(34)51(33)54-45)40-26-25-37(38-15-4-5-16-39(38)40)35-13-10-14-36(31-35)50-44-28-27-42-41-17-7-9-20-48(41)57-53(42)49(44)43-18-6-8-19-46(43)55-50;1-30(2)31(3,4)36-32(35-30)20-11-9-10-19(18-20)28-24-17-16-22-21-12-6-8-15-26(21)34-29(22)27(24)23-13-5-7-14-25(23)33-28;26-17-8-5-7-16(15-17)25(28)27-22-13-3-1-9-18(22)20-11-6-12-21-19-10-2-4-14-23(19)29-24(20)21;1-12-13-10-11-15-14-6-3-5-9-18(14)22-20(15)19(13)16-7-2-4-8-17(16)21-12;19-16-10-3-1-6-12(16)14-8-5-9-15-13-7-2-4-11-17(13)20-18(14)15;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;8-6-3-1-2-5(4-6)7(9)10;7-5-3-1-2-4-6(5)8;7-6-4-2-1-3-5-6;;;;/h1-31H;5-18H,1-4H3;1-15H,(H,27,28);2-11H,1H3;1-11H,19H2;1-7,14-15H;1-4H;1-4H,8H2;1-5H;3*1H4;1H/p-1.

What are the key properties of 2-bromoaniline;bromobenzene;3-bromobenzoyl chloride;3-bromo-N-(2-dibenzofuran-4-ylphenyl)benzamide;2-dibenzofuran-4-ylaniline;dibenzofuran-4-ylboronic acid;methane;14-methyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;iodide?

2-bromoaniline;bromobenzene;3-bromobenzoyl chloride;3-bromo-N-(2-dibenzofuran-4-ylphenyl)benzamide;2-dibenzofuran-4-ylaniline;dibenzofuran-4-ylboronic acid;methane;14-methyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;iodide has a molecular weight of 3117.71 g/mol, XLogP of 46.64, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromoaniline;bromobenzene;3-bromobenzoyl chloride;3-bromo-N-(2-dibenzofuran-4-ylphenyl)benzamide;2-dibenzofuran-4-ylaniline;dibenzofuran-4-ylboronic acid;methane;14-methyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-1-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;iodide is sourced from PubChem (CID 164956787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).