8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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]

C85H71BN2O — CID 171596444

About 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 171596444) has the molecular formula C85H71BN2O and a molecular weight of 1160.41 g/mol. Its IUPAC name is 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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: 171596444
• Molecular Formula: C85H71BN2O
• Molecular Weight: 1160.41 g/mol
• Exact Mass: 1159.65
• IUPAC Name: 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)cc2C42c3ccccc3Oc3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C85H71BN2O/c1-82(2,3)60-45-58(46-61(50-60)83(4,5)6)59-47-71-80-77(49-59)88(81-66(55-29-15-11-16-30-55)51-62(84(7,8)9)52-67(81)56-31-17-12-18-32-56)76-48-57(54-27-13-10-14-28-54)41-43-73(76)86(80)72-44-42-63(87-74-37-23-19-33-64(74)65-34-20-24-38-75(65)87)53-70(72)85(71)68-35-21-25-39-78(68)89-79-40-26-22-36-69(79)85/h10-53H,1-9H3/i10D,13D,14D,19D,20D,23D,24D,27D,28D,33D,34D,37D,38D
• InChIKey: IFQFOWKMYAGUOO-MTUUNDSMSA-N
• XLogP: 20.45
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1160.41
LogP ≤ 5	20.45
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-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 171596444) is 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c2B3c2ccc(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c53)cc2C42c3ccccc3Oc3ccccc32)c([2H])c1[2H].

What is the InChIKey of 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 IFQFOWKMYAGUOO-MTUUNDSMSA-N. The full InChI is InChI=1S/C85H71BN2O/c1-82(2,3)60-45-58(46-61(50-60)83(4,5)6)59-47-71-80-77(49-59)88(81-66(55-29-15-11-16-30-55)51-62(84(7,8)9)52-67(81)56-31-17-12-18-32-56)76-48-57(54-27-13-10-14-28-54)41-43-73(76)86(80)72-44-42-63(87-74-37-23-19-33-64(74)65-34-20-24-38-75(65)87)53-70(72)85(71)68-35-21-25-39-78(68)89-79-40-26-22-36-69(79)85/h10-53H,1-9H3/i10D,13D,14D,19D,20D,23D,24D,27D,28D,33D,34D,37D,38D.

What are the key properties of 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 1160.41 g/mol, XLogP of 20.45, 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-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 171596444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).