7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethyl-11,21-diphenyl-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

C68H62BN3O — CID 177058939

About 7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethyl-11,21-diphenyl-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

7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethyl-11,21-diphenyl-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 177058939) has the molecular formula C68H62BN3O and a molecular weight of 948.08 g/mol. Its IUPAC name is 7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethyl-11,21-diphenyl-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: 7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethyl-11,21-diphenyl-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: 177058939
• Molecular Formula: C68H62BN3O
• Molecular Weight: 948.08 g/mol
• Exact Mass: 947.50
• IUPAC Name: 7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethyl-11,21-diphenyl-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: Cc1c(C(C)(C)C)ccc2c1N(c1ccccc1)c1c(C)c(C(C)(C)C)cc3c1B2c1cc2c4cc(C(C)(C)C)ccc4n(-c4ccccc4)c2cc1N3c1ccc(-c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C68H62BN3O/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/h12-40H,1-11H3
• InChIKey: FLAHGWSAXXKAFS-UHFFFAOYSA-N
• XLogP: 16.94
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.08
LogP ≤ 5	16.94
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 7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethyl-11,21-diphenyl-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 7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethyl-11,21-diphenyl-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 177058939) is 7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethyl-11,21-diphenyl-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 7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethyl-11,21-diphenyl-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 7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethyl-11,21-diphenyl-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 Cc1c(C(C)(C)C)ccc2c1N(c1ccccc1)c1c(C)c(C(C)(C)C)cc3c1B2c1cc2c4cc(C(C)(C)C)ccc4n(-c4ccccc4)c2cc1N3c1ccc(-c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethyl-11,21-diphenyl-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 FLAHGWSAXXKAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H62BN3O/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/h12-40H,1-11H3.

What are the key properties of 7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethyl-11,21-diphenyl-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?

7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethyl-11,21-diphenyl-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 948.08 g/mol, XLogP of 16.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18,24-tritert-butyl-15-(4-dibenzofuran-4-ylphenyl)-19,23-dimethyl-11,21-diphenyl-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 177058939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).