22-(4-tert-butyl-2-phenylphenyl)-25-dibenzofuran-1-yl-6,6,9,9-tetramethyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene

C56H48BNOS — CID 174008645

About 22-(4-tert-butyl-2-phenylphenyl)-25-dibenzofuran-1-yl-6,6,9,9-tetramethyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene

22-(4-tert-butyl-2-phenylphenyl)-25-dibenzofuran-1-yl-6,6,9,9-tetramethyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene (PubChem CID 174008645) has the molecular formula C56H48BNOS and a molecular weight of 793.89 g/mol. Its IUPAC name is 22-(4-tert-butyl-2-phenylphenyl)-25-dibenzofuran-1-yl-6,6,9,9-tetramethyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene.

Molecular Properties

• Compound Name: 22-(4-tert-butyl-2-phenylphenyl)-25-dibenzofuran-1-yl-6,6,9,9-tetramethyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene
• PubChem CID: 174008645
• Molecular Formula: C56H48BNOS
• Molecular Weight: 793.89 g/mol
• Exact Mass: 793.35
• IUPAC Name: 22-(4-tert-butyl-2-phenylphenyl)-25-dibenzofuran-1-yl-6,6,9,9-tetramethyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene
• SMILES: CC(C)(C)c1ccc(N2c3ccccc3B3c4sc5cc6c(cc5c4-c4cc(-c5cccc7oc8ccccc8c57)cc2c43)C(C)(C)CCC6(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C56H48BNOS/c1-54(2,3)35-24-25-44(38(30-35)33-16-9-8-10-17-33)58-45-21-13-12-20-43(45)57-52-40(51-39-31-41-42(32-49(39)60-53(51)57)56(6,7)27-26-55(41,4)5)28-34(29-46(52)58)36-19-15-23-48-50(36)37-18-11-14-22-47(37)59-48/h8-25,28-32H,26-27H2,1-7H3
• InChIKey: SAEXHEGNEHTVDD-UHFFFAOYSA-N
• XLogP: 14.06
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.89
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-(4-tert-butyl-2-phenylphenyl)-25-dibenzofuran-1-yl-6,6,9,9-tetramethyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene?

The IUPAC name of 22-(4-tert-butyl-2-phenylphenyl)-25-dibenzofuran-1-yl-6,6,9,9-tetramethyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene (CID 174008645) is 22-(4-tert-butyl-2-phenylphenyl)-25-dibenzofuran-1-yl-6,6,9,9-tetramethyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene.

What is the SMILES notation for 22-(4-tert-butyl-2-phenylphenyl)-25-dibenzofuran-1-yl-6,6,9,9-tetramethyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene?

The canonical SMILES for 22-(4-tert-butyl-2-phenylphenyl)-25-dibenzofuran-1-yl-6,6,9,9-tetramethyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene is CC(C)(C)c1ccc(N2c3ccccc3B3c4sc5cc6c(cc5c4-c4cc(-c5cccc7oc8ccccc8c57)cc2c43)C(C)(C)CCC6(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 22-(4-tert-butyl-2-phenylphenyl)-25-dibenzofuran-1-yl-6,6,9,9-tetramethyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene?

The InChIKey is SAEXHEGNEHTVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H48BNOS/c1-54(2,3)35-24-25-44(38(30-35)33-16-9-8-10-17-33)58-45-21-13-12-20-43(45)57-52-40(51-39-31-41-42(32-49(39)60-53(51)57)56(6,7)27-26-55(41,4)5)28-34(29-46(52)58)36-19-15-23-48-50(36)37-18-11-14-22-47(37)59-48/h8-25,28-32H,26-27H2,1-7H3.

What are the key properties of 22-(4-tert-butyl-2-phenylphenyl)-25-dibenzofuran-1-yl-6,6,9,9-tetramethyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene?

22-(4-tert-butyl-2-phenylphenyl)-25-dibenzofuran-1-yl-6,6,9,9-tetramethyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene has a molecular weight of 793.89 g/mol, XLogP of 14.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(4-tert-butyl-2-phenylphenyl)-25-dibenzofuran-1-yl-6,6,9,9-tetramethyl-13-thia-22-aza-15-boraheptacyclo[13.11.1.02,14.03,12.05,10.016,21.023,27]heptacosa-1(27),2(14),3,5(10),11,16,18,20,23,25-decaene is sourced from PubChem (CID 174008645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).