bromobenzene;9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-4,14-dinaphthalen-1-yl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;methane;methyl 14-acetyl-9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4-carboxylate;naphthalen-1-ylboronic acid;tungsten;yttrium

C183H180BBrN6O5WY — CID 158657035

About bromobenzene;9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-4,14-dinaphthalen-1-yl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;methane;methyl 14-acetyl-9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4-carboxylate;naphthalen-1-ylboronic acid;tungsten;yttrium

bromobenzene;9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-4,14-dinaphthalen-1-yl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;methane;methyl 14-acetyl-9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4-carboxylate;naphthalen-1-ylboronic acid;tungsten;yttrium (PubChem CID 158657035) has the molecular formula C183H180BBrN6O5WY and a molecular weight of 2906.95 g/mol. Its IUPAC name is bromobenzene;9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-4,14-dinaphthalen-1-yl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;methane;methyl 14-acetyl-9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4-carboxylate;naphthalen-1-ylboronic acid;tungsten;yttrium.

Molecular Properties

• Compound Name: bromobenzene;9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-4,14-dinaphthalen-1-yl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;methane;methyl 14-acetyl-9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4-carboxylate;naphthalen-1-ylboronic acid;tungsten;yttrium
• PubChem CID: 158657035
• Molecular Formula: C183H180BBrN6O5WY
• Molecular Weight: 2906.95 g/mol
• Exact Mass: 2904.19
• IUPAC Name: bromobenzene;9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-4,14-dinaphthalen-1-yl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;methane;methyl 14-acetyl-9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4-carboxylate;naphthalen-1-ylboronic acid;tungsten;yttrium
• SMILES: Brc1ccccc1.C.C.C.C.C.CC(C)(C)c1cc2c3c(c4cc(C(C)(C)C)cc5c6[nH]ccc6c(c1)c2c45)C=CC3.CC(C)(C)c1cc2c3cc(-c4cccc5ccccc45)n(-c4ccccc4)c3c3cc(C(C)(C)C)cc4c5cc(-c6cccc7ccccc67)n(-c6ccccc6)c5c(c1)c2c43.CC(C)(C)c1cc2c3ccn(-c4ccccc4)c3c3cc(C(C)(C)C)cc4c5ccn(-c6ccccc6)c5c(c1)c2c43.COC(=O)c1cc2c3cc(C(C)(C)C)cc4c5c(c6cc(C(C)(C)C)cc(c2[nH]1)c6c43)C=C(C(C)=O)C5.OB(O)c1cccc2ccccc12.[W].[Y]
• InChI: InChI=1S/C60H48N2.C40H36N2.C33H33NO3.C29H29N.C10H9BO2.C6H5Br.5CH4.W.Y/c1-59(2,3)39-31-47-49-35-53(45-29-17-21-37-19-13-15-27-43(37)45)62(42-25-11-8-12-26-42)58(49)52-34-40(60(4,5)6)32-48-50-36-54(46-30-18-22-38-20-14-16-28-44(38)46)61(41-23-9-7-10-24-41)57(50)51(33-39)55(47)56(48)52;1-39(2,3)25-21-31-29-17-19-42(28-15-11-8-12-16-28)38(29)34-24-26(40(4,5)6)22-32-30-18-20-41(27-13-9-7-10-14-27)37(30)33(23-25)35(31)36(32)34;1-16(35)17-9-20-21(10-17)23-12-19(33(5,6)7)14-26-29(23)28-22(20)11-18(32(2,3)4)13-24(28)25-15-27(31(36)37-8)34-30(25)26;1-28(2,3)16-12-21-18-8-7-9-19(18)22-13-17(29(4,5)6)15-24-26(22)25(21)23(14-16)20-10-11-30-27(20)24;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;7-6-4-2-1-3-5-6;;;;;;;/h7-36H,1-6H3;7-24H,1-6H3;10-15,34H,9H2,1-8H3;7,9-15,30H,8H2,1-6H3;1-7,12-13H;1-5H;5*1H4
• InChIKey: ICGQAGVJRRXGIW-UHFFFAOYSA-N
• XLogP: 50.12
• TPSA: 135.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2906.95
LogP ≤ 5	50.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bromobenzene;9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-4,14-dinaphthalen-1-yl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;methane;methyl 14-acetyl-9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4-carboxylate;naphthalen-1-ylboronic acid;tungsten;yttrium?

The IUPAC name of bromobenzene;9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-4,14-dinaphthalen-1-yl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;methane;methyl 14-acetyl-9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4-carboxylate;naphthalen-1-ylboronic acid;tungsten;yttrium (CID 158657035) is bromobenzene;9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-4,14-dinaphthalen-1-yl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;methane;methyl 14-acetyl-9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4-carboxylate;naphthalen-1-ylboronic acid;tungsten;yttrium.

What is the SMILES notation for bromobenzene;9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-4,14-dinaphthalen-1-yl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;methane;methyl 14-acetyl-9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4-carboxylate;naphthalen-1-ylboronic acid;tungsten;yttrium?

The canonical SMILES for bromobenzene;9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-4,14-dinaphthalen-1-yl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;methane;methyl 14-acetyl-9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4-carboxylate;naphthalen-1-ylboronic acid;tungsten;yttrium is Brc1ccccc1.C.C.C.C.C.CC(C)(C)c1cc2c3c(c4cc(C(C)(C)C)cc5c6[nH]ccc6c(c1)c2c45)C=CC3.CC(C)(C)c1cc2c3cc(-c4cccc5ccccc45)n(-c4ccccc4)c3c3cc(C(C)(C)C)cc4c5cc(-c6cccc7ccccc67)n(-c6ccccc6)c5c(c1)c2c43.CC(C)(C)c1cc2c3ccn(-c4ccccc4)c3c3cc(C(C)(C)C)cc4c5ccn(-c6ccccc6)c5c(c1)c2c43.COC(=O)c1cc2c3cc(C(C)(C)C)cc4c5c(c6cc(C(C)(C)C)cc(c2[nH]1)c6c43)C=C(C(C)=O)C5.OB(O)c1cccc2ccccc12.[W].[Y].

What is the InChIKey of bromobenzene;9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-4,14-dinaphthalen-1-yl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;methane;methyl 14-acetyl-9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4-carboxylate;naphthalen-1-ylboronic acid;tungsten;yttrium?

The InChIKey is ICGQAGVJRRXGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48N2.C40H36N2.C33H33NO3.C29H29N.C10H9BO2.C6H5Br.5CH4.W.Y/c1-59(2,3)39-31-47-49-35-53(45-29-17-21-37-19-13-15-27-43(37)45)62(42-25-11-8-12-26-42)58(49)52-34-40(60(4,5)6)32-48-50-36-54(46-30-18-22-38-20-14-16-28-44(38)46)61(41-23-9-7-10-24-41)57(50)51(33-39)55(47)56(48)52;1-39(2,3)25-21-31-29-17-19-42(28-15-11-8-12-16-28)38(29)34-24-26(40(4,5)6)22-32-30-18-20-41(27-13-9-7-10-14-27)37(30)33(23-25)35(31)36(32)34;1-16(35)17-9-20-21(10-17)23-12-19(33(5,6)7)14-26-29(23)28-22(20)11-18(32(2,3)4)13-24(28)25-15-27(31(36)37-8)34-30(25)26;1-28(2,3)16-12-21-18-8-7-9-19(18)22-13-17(29(4,5)6)15-24-26(22)25(21)23(14-16)20-10-11-30-27(20)24;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;7-6-4-2-1-3-5-6;;;;;;;/h7-36H,1-6H3;7-24H,1-6H3;10-15,34H,9H2,1-8H3;7,9-15,30H,8H2,1-6H3;1-7,12-13H;1-5H;5*1H4;;.

What are the key properties of bromobenzene;9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-4,14-dinaphthalen-1-yl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;methane;methyl 14-acetyl-9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4-carboxylate;naphthalen-1-ylboronic acid;tungsten;yttrium?

bromobenzene;9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-4,14-dinaphthalen-1-yl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;methane;methyl 14-acetyl-9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4-carboxylate;naphthalen-1-ylboronic acid;tungsten;yttrium has a molecular weight of 2906.95 g/mol, XLogP of 50.12, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bromobenzene;9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-4,14-dinaphthalen-1-yl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;9,19-ditert-butyl-3,13-diphenyl-3,13-diazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene;methane;methyl 14-acetyl-9,19-ditert-butyl-3-azahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(20),2(6),4,7(22),8,10,12(16),14,17(21),18-decaene-4-carboxylate;naphthalen-1-ylboronic acid;tungsten;yttrium is sourced from PubChem (CID 158657035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).