11-tert-butyl-4-dibenzothiophen-1-yl-8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(2,3,4,5,6-pentadeuteriophenyl)-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

C80H79BN2S — CID 171399891

About 11-tert-butyl-4-dibenzothiophen-1-yl-8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(2,3,4,5,6-pentadeuteriophenyl)-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

11-tert-butyl-4-dibenzothiophen-1-yl-8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(2,3,4,5,6-pentadeuteriophenyl)-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 (PubChem CID 171399891) has the molecular formula C80H79BN2S and a molecular weight of 1116.44 g/mol. Its IUPAC name is 11-tert-butyl-4-dibenzothiophen-1-yl-8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(2,3,4,5,6-pentadeuteriophenyl)-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.

Molecular Properties

• Compound Name: 11-tert-butyl-4-dibenzothiophen-1-yl-8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(2,3,4,5,6-pentadeuteriophenyl)-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
• PubChem CID: 171399891
• Molecular Formula: C80H79BN2S
• Molecular Weight: 1116.44 g/mol
• Exact Mass: 1115.64
• IUPAC Name: 11-tert-butyl-4-dibenzothiophen-1-yl-8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(2,3,4,5,6-pentadeuteriophenyl)-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
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)B2c4cc(-c5cccc6sc7ccccc7c56)ccc4N(c4ccccc4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C(C)(C)C)cc(c42)N3c2ccccc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c([2H])c1[2H]
• InChI: InChI=1S/C80H79BN2S/c1-76(2,3)55-40-53(41-56(46-55)77(4,5)6)60-28-19-22-32-66(60)82-68-38-36-51(50-26-17-16-18-27-50)44-64(68)81-65-45-52(62-31-25-35-73-74(62)63-30-21-24-34-72(63)84-73)37-39-69(65)83(71-49-59(80(13,14)15)48-70(82)75(71)81)67-33-23-20-29-61(67)54-42-57(78(7,8)9)47-58(43-54)79(10,11)12/h16-49H,1-15H3/i16D,17D,18D,26D,27D
• InChIKey: UZKKNMPWXRGIOJ-IXUVHFBUSA-N
• XLogP: 21.29
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1116.44
LogP ≤ 5	21.29
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 11-tert-butyl-4-dibenzothiophen-1-yl-8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(2,3,4,5,6-pentadeuteriophenyl)-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?

The IUPAC name of 11-tert-butyl-4-dibenzothiophen-1-yl-8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(2,3,4,5,6-pentadeuteriophenyl)-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 171399891) is 11-tert-butyl-4-dibenzothiophen-1-yl-8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(2,3,4,5,6-pentadeuteriophenyl)-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.

What is the SMILES notation for 11-tert-butyl-4-dibenzothiophen-1-yl-8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(2,3,4,5,6-pentadeuteriophenyl)-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?

The canonical SMILES for 11-tert-butyl-4-dibenzothiophen-1-yl-8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(2,3,4,5,6-pentadeuteriophenyl)-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 is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)B2c4cc(-c5cccc6sc7ccccc7c56)ccc4N(c4ccccc4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(C(C)(C)C)cc(c42)N3c2ccccc2-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c([2H])c1[2H].

What is the InChIKey of 11-tert-butyl-4-dibenzothiophen-1-yl-8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(2,3,4,5,6-pentadeuteriophenyl)-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?

The InChIKey is UZKKNMPWXRGIOJ-IXUVHFBUSA-N. The full InChI is InChI=1S/C80H79BN2S/c1-76(2,3)55-40-53(41-56(46-55)77(4,5)6)60-28-19-22-32-66(60)82-68-38-36-51(50-26-17-16-18-27-50)44-64(68)81-65-45-52(62-31-25-35-73-74(62)63-30-21-24-34-72(63)84-73)37-39-69(65)83(71-49-59(80(13,14)15)48-70(82)75(71)81)67-33-23-20-29-61(67)54-42-57(78(7,8)9)47-58(43-54)79(10,11)12/h16-49H,1-15H3/i16D,17D,18D,26D,27D.

What are the key properties of 11-tert-butyl-4-dibenzothiophen-1-yl-8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(2,3,4,5,6-pentadeuteriophenyl)-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?

11-tert-butyl-4-dibenzothiophen-1-yl-8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(2,3,4,5,6-pentadeuteriophenyl)-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 has a molecular weight of 1116.44 g/mol, XLogP of 21.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-4-dibenzothiophen-1-yl-8,14-bis[2-(3,5-ditert-butylphenyl)phenyl]-18-(2,3,4,5,6-pentadeuteriophenyl)-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 is sourced from PubChem (CID 171399891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).