11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)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]

C77H72BNO — CID 171596454

About 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)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-(3,5-ditert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)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 171596454) has the molecular formula C77H72BNO and a molecular weight of 1043.27 g/mol. Its IUPAC name is 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)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-(3,5-ditert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)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: 171596454
• Molecular Formula: C77H72BNO
• Molecular Weight: 1043.27 g/mol
• Exact Mass: 1042.60
• IUPAC Name: 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)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(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)ccc2C42c3ccccc3Oc3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C77H72BNO/c1-73(2,3)55-40-54(41-56(44-55)74(4,5)6)52-36-38-61-66(42-52)78-65-39-37-53(49-26-16-13-17-27-49)43-67(65)79(72-59(50-28-18-14-19-29-50)45-57(75(7,8)9)46-60(72)51-30-20-15-21-31-51)68-48-58(76(10,11)12)47-64(71(68)78)77(61)62-32-22-24-34-69(62)80-70-35-25-23-33-63(70)77/h13-48H,1-12H3/i13D,16D,17D,26D,27D
• InChIKey: YFTOUYLDVWLGPP-GZXXURDYSA-N
• XLogP: 18.65
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.27
LogP ≤ 5	18.65
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-(3,5-ditert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)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-(3,5-ditert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)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 171596454) is 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)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-(3,5-ditert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)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-(3,5-ditert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)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(-c2ccc3c(c2)N(c2c(-c4ccccc4)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)ccc2C42c3ccccc3Oc3ccccc32)c([2H])c1[2H].

What is the InChIKey of 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)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 YFTOUYLDVWLGPP-GZXXURDYSA-N. The full InChI is InChI=1S/C77H72BNO/c1-73(2,3)55-40-54(41-56(44-55)74(4,5)6)52-36-38-61-66(42-52)78-65-39-37-53(49-26-16-13-17-27-49)43-67(65)79(72-59(50-28-18-14-19-29-50)45-57(75(7,8)9)46-60(72)51-30-20-15-21-31-51)68-48-58(76(10,11)12)47-64(71(68)78)77(61)62-32-22-24-34-69(62)80-70-35-25-23-33-63(70)77/h13-48H,1-12H3/i13D,16D,17D,26D,27D.

What are the key properties of 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-18-(3,5-ditert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)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-(3,5-ditert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)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 1043.27 g/mol, XLogP of 18.65, 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-(3,5-ditert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)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 171596454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).