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

C87H83BN2O — CID 171596585

About 8-(4-tert-butyl-2-phenylphenyl)-5,11-bis(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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-phenylphenyl)-5,11-bis(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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 171596585) has the molecular formula C87H83BN2O and a molecular weight of 1191.49 g/mol. Its IUPAC name is 8-(4-tert-butyl-2-phenylphenyl)-5,11-bis(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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-phenylphenyl)-5,11-bis(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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: 171596585
• Molecular Formula: C87H83BN2O
• Molecular Weight: 1191.49 g/mol
• Exact Mass: 1190.71
• IUPAC Name: 8-(4-tert-butyl-2-phenylphenyl)-5,11-bis(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)C1(c3ccccc3Oc3ccccc31)c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1N3c1ccc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C87H83BN2O/c1-82(2,3)59-38-42-76(67(52-59)54-27-17-16-18-28-54)90-77-48-55(56-43-60(83(4,5)6)50-61(44-56)84(7,8)9)37-40-73(77)88-72-41-39-64(89-74-33-23-19-29-65(74)66-30-20-24-34-75(66)89)53-70(72)87(68-31-21-25-35-79(68)91-80-36-26-22-32-69(80)87)71-47-58(49-78(90)81(71)88)57-45-62(85(10,11)12)51-63(46-57)86(13,14)15/h16-53H,1-15H3/i19D,20D,23D,24D,29D,30D,33D,34D
• InChIKey: ZWYOONPBZCPVDO-LHMHEDRSSA-N
• XLogP: 21.37
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1191.49
LogP ≤ 5	21.37
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-phenylphenyl)-5,11-bis(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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-phenylphenyl)-5,11-bis(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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 171596585) is 8-(4-tert-butyl-2-phenylphenyl)-5,11-bis(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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-phenylphenyl)-5,11-bis(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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-phenylphenyl)-5,11-bis(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)C1(c3ccccc3Oc3ccccc31)c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c1B2c1ccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1N3c1ccc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 8-(4-tert-butyl-2-phenylphenyl)-5,11-bis(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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 ZWYOONPBZCPVDO-LHMHEDRSSA-N. The full InChI is InChI=1S/C87H83BN2O/c1-82(2,3)59-38-42-76(67(52-59)54-27-17-16-18-28-54)90-77-48-55(56-43-60(83(4,5)6)50-61(44-56)84(7,8)9)37-40-73(77)88-72-41-39-64(89-74-33-23-19-29-65(74)66-30-20-24-34-75(66)89)53-70(72)87(68-31-21-25-35-79(68)91-80-36-26-22-32-69(80)87)71-47-58(49-78(90)81(71)88)57-45-62(85(10,11)12)51-63(46-57)86(13,14)15/h16-53H,1-15H3/i19D,20D,23D,24D,29D,30D,33D,34D.

What are the key properties of 8-(4-tert-butyl-2-phenylphenyl)-5,11-bis(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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-phenylphenyl)-5,11-bis(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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 1191.49 g/mol, XLogP of 21.37, 5 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-phenylphenyl)-5,11-bis(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)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 171596585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).