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

C67H60BN3O — CID 177058940

About 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

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 (PubChem CID 177058940) has the molecular formula C67H60BN3O and a molecular weight of 934.05 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 177058940
• Molecular Formula: C67H60BN3O
• Molecular Weight: 934.05 g/mol
• Exact Mass: 933.48
• IUPAC Name: 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
• SMILES: Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1c(C)cc(-c2cccc3c2oc2ccccc23)cc1C)c1ccccc1n4-c1ccccc1
• InChI: InChI=1S/C67H60BN3O/c1-39-30-59-62-60(31-39)71(64-42(4)34-46(35-43(64)5)67(9,10)11)58-38-57-52(49-22-15-17-26-55(49)69(57)47-20-13-12-14-21-47)37-54(58)68(62)53-36-45(66(6,7)8)28-29-56(53)70(59)63-40(2)32-44(33-41(63)3)48-24-19-25-51-50-23-16-18-27-61(50)72-65(48)51/h12-38H,1-11H3
• InChIKey: VBSLBVGLPPWPHV-UHFFFAOYSA-N
• XLogP: 16.57
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.05
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc2c3c(c1)N(c1c(C)cc(C(C)(C)C)cc1C)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1c(C)cc(-c2cccc3c2oc2ccccc23)cc1C)c1ccccc1n4-c1ccccc1.

What is the InChIKey of 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?

The InChIKey is VBSLBVGLPPWPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H60BN3O/c1-39-30-59-62-60(31-39)71(64-42(4)34-46(35-43(64)5)67(9,10)11)58-38-57-52(49-22-15-17-26-55(49)69(57)47-20-13-12-14-21-47)37-54(58)68(62)53-36-45(66(6,7)8)28-29-56(53)70(59)63-40(2)32-44(33-41(63)3)48-24-19-25-51-50-23-16-18-27-61(50)72-65(48)51/h12-38H,1-11H3.

What are the key properties of 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?

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 has a molecular weight of 934.05 g/mol, XLogP of 16.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 177058940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).