N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-N-(2-phenylphenyl)-18-pyridin-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine

C78H64BF3N4OSSi — CID 167378979

About N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-N-(2-phenylphenyl)-18-pyridin-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine

N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-N-(2-phenylphenyl)-18-pyridin-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine (PubChem CID 167378979) has the molecular formula C78H64BF3N4OSSi and a molecular weight of 1201.36 g/mol. Its IUPAC name is N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-N-(2-phenylphenyl)-18-pyridin-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine.

Molecular Properties

• Compound Name: N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-N-(2-phenylphenyl)-18-pyridin-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
• PubChem CID: 167378979
• Molecular Formula: C78H64BF3N4OSSi
• Molecular Weight: 1201.36 g/mol
• Exact Mass: 1200.46
• IUPAC Name: N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-N-(2-phenylphenyl)-18-pyridin-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc3c(c2)N(c2cccc4c2oc2ccccc24)c2cc([Si](C)(C)c4cccc(C(F)(F)F)c4)cc4c2B3c2sc3ccc(-c5ccccn5)cc3c2N4c2ccc(C(C)(C)C)cc2)c2ccccc2-c2ccccc2)cc1
• InChI: InChI=1S/C78H64BF3N4OSSi/c1-76(2,3)51-32-36-54(37-33-51)84(65-28-14-12-24-59(65)49-20-10-9-11-21-49)56-40-41-63-67(46-56)86(66-29-19-26-61-60-25-13-15-30-70(60)87-74(61)66)69-48-58(89(7,8)57-23-18-22-53(45-57)78(80,81)82)47-68-72(69)79(63)75-73(85(68)55-38-34-52(35-39-55)77(4,5)6)62-44-50(31-42-71(62)88-75)64-27-16-17-43-83-64/h9-48H,1-8H3
• InChIKey: NEMPQKBDAFNJTJ-UHFFFAOYSA-N
• XLogP: 19.52
• TPSA: 35.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1201.36
LogP ≤ 5	19.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-N-(2-phenylphenyl)-18-pyridin-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

The IUPAC name of N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-N-(2-phenylphenyl)-18-pyridin-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine (CID 167378979) is N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-N-(2-phenylphenyl)-18-pyridin-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine.

What is the SMILES notation for N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-N-(2-phenylphenyl)-18-pyridin-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

The canonical SMILES for N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-N-(2-phenylphenyl)-18-pyridin-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine is CC(C)(C)c1ccc(N(c2ccc3c(c2)N(c2cccc4c2oc2ccccc24)c2cc([Si](C)(C)c4cccc(C(F)(F)F)c4)cc4c2B3c2sc3ccc(-c5ccccn5)cc3c2N4c2ccc(C(C)(C)C)cc2)c2ccccc2-c2ccccc2)cc1.

What is the InChIKey of N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-N-(2-phenylphenyl)-18-pyridin-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

The InChIKey is NEMPQKBDAFNJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H64BF3N4OSSi/c1-76(2,3)51-32-36-54(37-33-51)84(65-28-14-12-24-59(65)49-20-10-9-11-21-49)56-40-41-63-67(46-56)86(66-29-19-26-61-60-25-13-15-30-70(60)87-74(61)66)69-48-58(89(7,8)57-23-18-22-53(45-57)78(80,81)82)47-68-72(69)79(63)75-73(85(68)55-38-34-52(35-39-55)77(4,5)6)62-44-50(31-42-71(62)88-75)64-27-16-17-43-83-64/h9-48H,1-8H3.

What are the key properties of N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-N-(2-phenylphenyl)-18-pyridin-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine?

N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-N-(2-phenylphenyl)-18-pyridin-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine has a molecular weight of 1201.36 g/mol, XLogP of 19.52, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,14-bis(4-tert-butylphenyl)-8-dibenzofuran-4-yl-11-[dimethyl-[3-(trifluoromethyl)phenyl]silyl]-N-(2-phenylphenyl)-18-pyridin-2-yl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine is sourced from PubChem (CID 167378979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).