bis(cadmium(2+));7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethanidyl-11-phenyl-21-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16(28),17,19,22(27),23,25-dodecaene

C68H58BCd2N3O — CID 177058938

About bis(cadmium(2+));7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethanidyl-11-phenyl-21-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16(28),17,19,22(27),23,25-dodecaene

bis(cadmium(2+));7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethanidyl-11-phenyl-21-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16(28),17,19,22(27),23,25-dodecaene (PubChem CID 177058938) has the molecular formula C68H58BCd2N3O and a molecular weight of 1168.87 g/mol. Its IUPAC name is bis(cadmium(2+));7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethanidyl-11-phenyl-21-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16(28),17,19,22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: bis(cadmium(2+));7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethanidyl-11-phenyl-21-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16(28),17,19,22(27),23,25-dodecaene
• PubChem CID: 177058938
• Molecular Formula: C68H58BCd2N3O
• Molecular Weight: 1168.87 g/mol
• Exact Mass: 1171.27
• IUPAC Name: bis(cadmium(2+));7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethanidyl-11-phenyl-21-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16(28),17,19,22(27),23,25-dodecaene
• SMILES: [CH2-]c1c(C(C)(C)C)ccc2c1N(c1[c-]ccc[c-]1)c1c([CH2-])c(C(C)(C)C)cc3c1B2c1cc2c4cc(C(C)(C)C)ccc4n(-c4ccccc4)c2cc1N3c1ccc(-c2cccc3c2oc2ccccc23)cc1.[Cd+2].[Cd+2]
• InChI: InChI=1S/C68H58BN3O.2Cd/c1-41-53(67(6,7)8)34-35-55-63(41)72(46-23-16-13-17-24-46)64-42(2)54(68(9,10)11)39-60-62(64)69(55)56-38-52-51-37-44(66(3,4)5)31-36-57(51)70(45-21-14-12-15-22-45)58(52)40-59(56)71(60)47-32-29-43(30-33-47)48-26-20-27-50-49-25-18-19-28-61(49)73-65(48)50;;/h12-22,25-40H,1-2H2,3-11H3;;/q-4;2*+2
• InChIKey: GQFPBJBVJNXYGK-UHFFFAOYSA-N
• XLogP: 16.28
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1168.87
LogP ≤ 5	16.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(cadmium(2+));7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethanidyl-11-phenyl-21-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16(28),17,19,22(27),23,25-dodecaene?

The IUPAC name of bis(cadmium(2+));7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethanidyl-11-phenyl-21-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16(28),17,19,22(27),23,25-dodecaene (CID 177058938) is bis(cadmium(2+));7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethanidyl-11-phenyl-21-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16(28),17,19,22(27),23,25-dodecaene.

What is the SMILES notation for bis(cadmium(2+));7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethanidyl-11-phenyl-21-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16(28),17,19,22(27),23,25-dodecaene?

The canonical SMILES for bis(cadmium(2+));7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethanidyl-11-phenyl-21-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16(28),17,19,22(27),23,25-dodecaene is [CH2-]c1c(C(C)(C)C)ccc2c1N(c1[c-]ccc[c-]1)c1c([CH2-])c(C(C)(C)C)cc3c1B2c1cc2c4cc(C(C)(C)C)ccc4n(-c4ccccc4)c2cc1N3c1ccc(-c2cccc3c2oc2ccccc23)cc1.[Cd+2].[Cd+2].

What is the InChIKey of bis(cadmium(2+));7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethanidyl-11-phenyl-21-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16(28),17,19,22(27),23,25-dodecaene?

The InChIKey is GQFPBJBVJNXYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H58BN3O.2Cd/c1-41-53(67(6,7)8)34-35-55-63(41)72(46-23-16-13-17-24-46)64-42(2)54(68(9,10)11)39-60-62(64)69(55)56-38-52-51-37-44(66(3,4)5)31-36-57(51)70(45-21-14-12-15-22-45)58(52)40-59(56)71(60)47-32-29-43(30-33-47)48-26-20-27-50-49-25-18-19-28-61(49)73-65(48)50;;/h12-22,25-40H,1-2H2,3-11H3;;/q-4;2*+2.

What are the key properties of bis(cadmium(2+));7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethanidyl-11-phenyl-21-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16(28),17,19,22(27),23,25-dodecaene?

bis(cadmium(2+));7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethanidyl-11-phenyl-21-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16(28),17,19,22(27),23,25-dodecaene has a molecular weight of 1168.87 g/mol, XLogP of 16.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(cadmium(2+));7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethanidyl-11-phenyl-21-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5(10),6,8,13,16(28),17,19,22(27),23,25-dodecaene is sourced from PubChem (CID 177058938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).