8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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]

C93H87BN2O — CID 171596599

About 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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]

8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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 171596599) has the molecular formula C93H87BN2O and a molecular weight of 1264.57 g/mol. Its IUPAC name is 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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: 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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: 171596599
• Molecular Formula: C93H87BN2O
• Molecular Weight: 1264.57 g/mol
• Exact Mass: 1263.72
• IUPAC Name: 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2C42c3ccccc3Oc3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C93H87BN2O/c1-88(2,3)64-41-45-80-72(52-64)73-53-65(89(4,5)6)42-46-81(73)95(80)69-56-77-86-83(57-69)96(87-70(59-31-21-17-22-32-59)54-68(92(13,14)15)55-71(87)60-33-23-18-24-34-60)82-50-62(58-29-19-16-20-30-58)40-44-79(82)94(86)78-43-39-61(63-47-66(90(7,8)9)51-67(48-63)91(10,11)12)49-76(78)93(77)74-35-25-27-37-84(74)97-85-38-28-26-36-75(85)93/h16-57H,1-15H3/i16D,19D,20D,29D,30D
• InChIKey: CYJMCRUCUNHQQU-IEMRWTOSSA-N
• XLogP: 23.04
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1264.57
LogP ≤ 5	23.04
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 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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 171596599) is 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)cc4c2B3c2ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2C42c3ccccc3Oc3ccccc32)c([2H])c1[2H].

What is the InChIKey of 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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 CYJMCRUCUNHQQU-IEMRWTOSSA-N. The full InChI is InChI=1S/C93H87BN2O/c1-88(2,3)64-41-45-80-72(52-64)73-53-65(89(4,5)6)42-46-81(73)95(80)69-56-77-86-83(57-69)96(87-70(59-31-21-17-22-32-59)54-68(92(13,14)15)55-71(87)60-33-23-18-24-34-60)82-50-62(58-29-19-16-20-30-58)40-44-79(82)94(86)78-43-39-61(63-47-66(90(7,8)9)51-67(48-63)91(10,11)12)49-76(78)93(77)74-35-25-27-37-84(74)97-85-38-28-26-36-75(85)93/h16-57H,1-15H3/i16D,19D,20D,29D,30D.

What are the key properties of 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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]?

8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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 1264.57 g/mol, XLogP of 23.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,6-ditert-butylcarbazol-9-yl)-17-(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 171596599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).