11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-18-(2-tert-butyl-3,4,5,6-tetradeuteriophenyl)-5-(3,5-ditert-butylphenyl)spiro[8-aza-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-14,9'-xanthene]

C81H80BNO — CID 171596475

About 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-18-(2-tert-butyl-3,4,5,6-tetradeuteriophenyl)-5-(3,5-ditert-butylphenyl)spiro[8-aza-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-14,9'-xanthene]

11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-18-(2-tert-butyl-3,4,5,6-tetradeuteriophenyl)-5-(3,5-ditert-butylphenyl)spiro[8-aza-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-14,9'-xanthene] (PubChem CID 171596475) has the molecular formula C81H80BNO and a molecular weight of 1098.37 g/mol. Its IUPAC name is 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-18-(2-tert-butyl-3,4,5,6-tetradeuteriophenyl)-5-(3,5-ditert-butylphenyl)spiro[8-aza-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-14,9'-xanthene].

Molecular Properties

• Compound Name: 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-18-(2-tert-butyl-3,4,5,6-tetradeuteriophenyl)-5-(3,5-ditert-butylphenyl)spiro[8-aza-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-14,9'-xanthene]
• PubChem CID: 171596475
• Molecular Formula: C81H80BNO
• Molecular Weight: 1098.37 g/mol
• Exact Mass: 1097.66
• IUPAC Name: 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-18-(2-tert-butyl-3,4,5,6-tetradeuteriophenyl)-5-(3,5-ditert-butylphenyl)spiro[8-aza-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-14,9'-xanthene]
• SMILES: [2H]c1c([2H])c([2H])c(C(C)(C)C)c(-c2ccc3c(c2)B2c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc(c42)C32c3ccccc3Oc3ccccc32)c1[2H]
• InChI: InChI=1S/C81H80BNO/c1-76(2,3)56-42-55(43-57(46-56)77(4,5)6)53-39-41-68-70(45-53)83(75-61(51-28-18-16-19-29-51)47-58(78(7,8)9)48-62(75)52-30-20-17-21-31-52)71-50-59(79(10,11)12)49-67-74(71)82(68)69-44-54(60-32-22-23-33-63(60)80(13,14)15)38-40-64(69)81(67)65-34-24-26-36-72(65)84-73-37-27-25-35-66(73)81/h16-50H,1-15H3/i22D,23D,32D,33D
• InChIKey: NDPNCKAVKTZAGW-ZADSDBEUSA-N
• XLogP: 19.94
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1098.37
LogP ≤ 5	19.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-18-(2-tert-butyl-3,4,5,6-tetradeuteriophenyl)-5-(3,5-ditert-butylphenyl)spiro[8-aza-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-14,9'-xanthene]?

The IUPAC name of 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-18-(2-tert-butyl-3,4,5,6-tetradeuteriophenyl)-5-(3,5-ditert-butylphenyl)spiro[8-aza-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-14,9'-xanthene] (CID 171596475) is 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-18-(2-tert-butyl-3,4,5,6-tetradeuteriophenyl)-5-(3,5-ditert-butylphenyl)spiro[8-aza-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-14,9'-xanthene].

What is the SMILES notation for 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-18-(2-tert-butyl-3,4,5,6-tetradeuteriophenyl)-5-(3,5-ditert-butylphenyl)spiro[8-aza-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-14,9'-xanthene]?

The canonical SMILES for 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-18-(2-tert-butyl-3,4,5,6-tetradeuteriophenyl)-5-(3,5-ditert-butylphenyl)spiro[8-aza-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-14,9'-xanthene] is [2H]c1c([2H])c([2H])c(C(C)(C)C)c(-c2ccc3c(c2)B2c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc(c42)C32c3ccccc3Oc3ccccc32)c1[2H].

What is the InChIKey of 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-18-(2-tert-butyl-3,4,5,6-tetradeuteriophenyl)-5-(3,5-ditert-butylphenyl)spiro[8-aza-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-14,9'-xanthene]?

The InChIKey is NDPNCKAVKTZAGW-ZADSDBEUSA-N. The full InChI is InChI=1S/C81H80BNO/c1-76(2,3)56-42-55(43-57(46-56)77(4,5)6)53-39-41-68-70(45-53)83(75-61(51-28-18-16-19-29-51)47-58(78(7,8)9)48-62(75)52-30-20-17-21-31-52)71-50-59(79(10,11)12)49-67-74(71)82(68)69-44-54(60-32-22-23-33-63(60)80(13,14)15)38-40-64(69)81(67)65-34-24-26-36-72(65)84-73-37-27-25-35-66(73)81/h16-50H,1-15H3/i22D,23D,32D,33D.

What are the key properties of 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-18-(2-tert-butyl-3,4,5,6-tetradeuteriophenyl)-5-(3,5-ditert-butylphenyl)spiro[8-aza-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-14,9'-xanthene]?

11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-18-(2-tert-butyl-3,4,5,6-tetradeuteriophenyl)-5-(3,5-ditert-butylphenyl)spiro[8-aza-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-14,9'-xanthene] has a molecular weight of 1098.37 g/mol, XLogP of 19.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-18-(2-tert-butyl-3,4,5,6-tetradeuteriophenyl)-5-(3,5-ditert-butylphenyl)spiro[8-aza-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-14,9'-xanthene] is sourced from PubChem (CID 171596475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).