cadmium;cadmium(2+);18,24-ditert-butyl-15-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-5-(2,6-dimethylphenyl)-23-methanidyl-21-phenyl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene

C67H57BCd2N3O- — CID 177058366

IUPACcadmium;cadmium(2+);18,24-ditert-butyl-15-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-5-(2,6-dimethylphenyl)-23-methanidyl-21-phenyl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene
SMILES[CH2-]c1c(C(C)(C)C)ccc2c1N(c1[c-]ccc[c-]1)c1cc(C(C)(C)C)cc3c1B2c1cc2c(cc1N3c1c(C)cc(-c3cccc4c3oc3ccccc34)cc1C)c1ccccc1n2-c1c(C)cccc1C.[Cd+2].[Cd]
InChIInChI=1S/C67H57BN3O.2Cd/c1-39-21-19-22-40(2)62(39)70-55-29-17-15-25-48(55)51-37-57-54(38-56(51)70)68-53-32-31-52(67(9,10)11)43(5)64(53)69(46-23-13-12-14-24-46)58-35-45(66(6,7)8)36-59(61(58)68)71(57)63-41(3)33-44(34-42(63)4)47-27-20-28-50-49-26-16-18-30-60(49)72-65(47)50;;/h12-22,25-38H,5H2,1-4,6-11H3;;/q-3;;+2
InChIKeyIQVLFTDPWSZPHV-UHFFFAOYSA-N
MW1155.85 g/mol
LogP16.04
Rot. Bonds4

About cadmium;cadmium(2+);18,24-ditert-butyl-15-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-5-(2,6-dimethylphenyl)-23-methanidyl-21-phenyl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene

cadmium;cadmium(2+);18,24-ditert-butyl-15-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-5-(2,6-dimethylphenyl)-23-methanidyl-21-phenyl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene (PubChem CID 177058366) has the molecular formula C67H57BCd2N3O- and a molecular weight of 1155.85 g/mol. Its IUPAC name is cadmium;cadmium(2+);18,24-ditert-butyl-15-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-5-(2,6-dimethylphenyl)-23-methanidyl-21-phenyl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene.

Molecular Properties

Compound Namecadmium;cadmium(2+);18,24-ditert-butyl-15-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-5-(2,6-dimethylphenyl)-23-methanidyl-21-phenyl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene
PubChem CID177058366
Molecular FormulaC67H57BCd2N3O-
Molecular Weight1155.85 g/mol
Exact Mass1158.27
IUPAC Namecadmium;cadmium(2+);18,24-ditert-butyl-15-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-5-(2,6-dimethylphenyl)-23-methanidyl-21-phenyl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene
SMILES[CH2-]c1c(C(C)(C)C)ccc2c1N(c1[c-]ccc[c-]1)c1cc(C(C)(C)C)cc3c1B2c1cc2c(cc1N3c1c(C)cc(-c3cccc4c3oc3ccccc34)cc1C)c1ccccc1n2-c1c(C)cccc1C.[Cd+2].[Cd]
InChIInChI=1S/C67H57BN3O.2Cd/c1-39-21-19-22-40(2)62(39)70-55-29-17-15-25-48(55)51-37-57-54(38-56(51)70)68-53-32-31-52(67(9,10)11)43(5)64(53)69(46-23-13-12-14-24-46)58-35-45(66(6,7)8)36-59(61(58)68)71(57)63-41(3)33-44(34-42(63)4)47-27-20-28-50-49-26-16-18-30-60(49)72-65(47)50;;/h12-22,25-38H,5H2,1-4,6-11H3;;/q-3;;+2
InChIKeyIQVLFTDPWSZPHV-UHFFFAOYSA-N
XLogP16.04
TPSA24.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001155.85
LogP ≤ 516.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cadmium;cadmium(2+);18,24-ditert-butyl-15-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-5-(2,6-dimethylphenyl)-23-methanidyl-21-phenyl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene with MolForge

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Related Compounds

18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-dibenzofuran-4-ylphenyl)-11-(2,6-dimethylphenyl)-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
CID 177058971
18,24-ditert-butyl-15-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-21-(2,6-dimethyl-4-phenylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
CID 177058717
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
18,25-ditert-butyl-15-(4-dibenzofuran-4-yl-2-phenylphenyl)-11,21-bis(2,6-dimethylphenyl)-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene
CID 177058662
25-tert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-18-methyl-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
CID 177058940
18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(4-dibenzofuran-4-ylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
CID 177058716
8,25-ditert-butyl-21-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-15-(2,6-dimethylphenyl)-18-methyl-11-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),6,8,13,16,18,20(28),22(27),23,25-dodecaene
CID 177058764
18,24-ditert-butyl-21-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-3-yl)phenyl]-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene
CID 177058653
7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-(4-dibenzofuran-1-yl-2,6-dimethylphenyl)-11-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),6,8,13,16,18,20(28),22(27),23,25-dodecaene
CID 177058854
11-tert-butyl-5,17-bis(4-carbazol-9-ylphenyl)-8,14-bis(3-dibenzofuran-4-yldibenzofuran-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 177067429
15,25-ditert-butyl-31-carbazol-9-yl-12,18,28-tri(dibenzofuran-4-yl)-22-(2,6-diphenylphenyl)-8-methyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6(11),7,9,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene
CID 176617246
11-tert-butyl-4,18-di(dibenzofuran-4-yl)-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171736870

Frequently Asked Questions

What is the IUPAC name of cadmium;cadmium(2+);18,24-ditert-butyl-15-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-5-(2,6-dimethylphenyl)-23-methanidyl-21-phenyl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene?
The IUPAC name of cadmium;cadmium(2+);18,24-ditert-butyl-15-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-5-(2,6-dimethylphenyl)-23-methanidyl-21-phenyl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene (CID 177058366) is cadmium;cadmium(2+);18,24-ditert-butyl-15-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-5-(2,6-dimethylphenyl)-23-methanidyl-21-phenyl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene.
What is the SMILES notation for cadmium;cadmium(2+);18,24-ditert-butyl-15-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-5-(2,6-dimethylphenyl)-23-methanidyl-21-phenyl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene?
The canonical SMILES for cadmium;cadmium(2+);18,24-ditert-butyl-15-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-5-(2,6-dimethylphenyl)-23-methanidyl-21-phenyl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene is [CH2-]c1c(C(C)(C)C)ccc2c1N(c1[c-]ccc[c-]1)c1cc(C(C)(C)C)cc3c1B2c1cc2c(cc1N3c1c(C)cc(-c3cccc4c3oc3ccccc34)cc1C)c1ccccc1n2-c1c(C)cccc1C.[Cd+2].[Cd].
What is the InChIKey of cadmium;cadmium(2+);18,24-ditert-butyl-15-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-5-(2,6-dimethylphenyl)-23-methanidyl-21-phenyl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene?
The InChIKey is IQVLFTDPWSZPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H57BN3O.2Cd/c1-39-21-19-22-40(2)62(39)70-55-29-17-15-25-48(55)51-37-57-54(38-56(51)70)68-53-32-31-52(67(9,10)11)43(5)64(53)69(46-23-13-12-14-24-46)58-35-45(66(6,7)8)36-59(61(58)68)71(57)63-41(3)33-44(34-42(63)4)47-27-20-28-50-49-26-16-18-30-60(49)72-65(47)50;;/h12-22,25-38H,5H2,1-4,6-11H3;;/q-3;;+2.
What are the key properties of cadmium;cadmium(2+);18,24-ditert-butyl-15-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-5-(2,6-dimethylphenyl)-23-methanidyl-21-phenyl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene?
cadmium;cadmium(2+);18,24-ditert-butyl-15-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-5-(2,6-dimethylphenyl)-23-methanidyl-21-phenyl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene has a molecular weight of 1155.85 g/mol, XLogP of 16.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium;cadmium(2+);18,24-ditert-butyl-15-(4-dibenzofuran-4-yl-2,6-dimethylphenyl)-5-(2,6-dimethylphenyl)-23-methanidyl-21-phenyl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22(27),23,25-dodecaene is sourced from PubChem (CID 177058366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).