35-tert-butyl-38-(2,6-diphenylphenyl)-41-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-32-(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene

C88H61BN4 — CID 171436208

About 35-tert-butyl-38-(2,6-diphenylphenyl)-41-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-32-(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene

35-tert-butyl-38-(2,6-diphenylphenyl)-41-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-32-(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene (PubChem CID 171436208) has the molecular formula C88H61BN4 and a molecular weight of 1193.34 g/mol. Its IUPAC name is 35-tert-butyl-38-(2,6-diphenylphenyl)-41-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-32-(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene.

Molecular Properties

• Compound Name: 35-tert-butyl-38-(2,6-diphenylphenyl)-41-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-32-(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene
• PubChem CID: 171436208
• Molecular Formula: C88H61BN4
• Molecular Weight: 1193.34 g/mol
• Exact Mass: 1192.55
• IUPAC Name: 35-tert-butyl-38-(2,6-diphenylphenyl)-41-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-32-(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1cc2c4ccccc4c4ccccc4c4cccc5c6ccccc6n(c2cc1N3c1ccccc1-c1ccccc1)c45
• InChI: InChI=1S/C88H61BN4/c1-88(2,3)59-51-83-85-84(52-59)93(86-62(57-29-9-5-10-30-57)41-25-42-63(86)58-31-11-6-12-32-58)81-53-60(90-77-46-22-18-38-68(77)69-39-19-23-47-78(69)90)49-50-74(81)89(85)75-54-73-67-37-16-14-35-65(67)64-34-13-15-36-66(64)71-43-26-44-72-70-40-20-24-48-79(70)92(87(71)72)80(73)55-82(75)91(83)76-45-21-17-33-61(76)56-27-7-4-8-28-56/h4-55H,1-3H3/i18D,19D,22D,23D,38D,39D,46D,47D
• InChIKey: AJHMAMNVMWXZBP-LOHRFBJVSA-N
• XLogP: 21.75
• TPSA: 15.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1193.34
LogP ≤ 5	21.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 35-tert-butyl-38-(2,6-diphenylphenyl)-41-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-32-(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene?

The IUPAC name of 35-tert-butyl-38-(2,6-diphenylphenyl)-41-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-32-(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene (CID 171436208) is 35-tert-butyl-38-(2,6-diphenylphenyl)-41-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-32-(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene.

What is the SMILES notation for 35-tert-butyl-38-(2,6-diphenylphenyl)-41-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-32-(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene?

The canonical SMILES for 35-tert-butyl-38-(2,6-diphenylphenyl)-41-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-32-(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1cc2c4ccccc4c4ccccc4c4cccc5c6ccccc6n(c2cc1N3c1ccccc1-c1ccccc1)c45.

What is the InChIKey of 35-tert-butyl-38-(2,6-diphenylphenyl)-41-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-32-(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene?

The InChIKey is AJHMAMNVMWXZBP-LOHRFBJVSA-N. The full InChI is InChI=1S/C88H61BN4/c1-88(2,3)59-51-83-85-84(52-59)93(86-62(57-29-9-5-10-30-57)41-25-42-63(86)58-31-11-6-12-32-58)81-53-60(90-77-46-22-18-38-68(77)69-39-19-23-47-78(69)90)49-50-74(81)89(85)75-54-73-67-37-16-14-35-65(67)64-34-13-15-36-66(64)71-43-26-44-72-70-40-20-24-48-79(70)92(87(71)72)80(73)55-82(75)91(83)76-45-21-17-33-61(76)56-27-7-4-8-28-56/h4-55H,1-3H3/i18D,19D,22D,23D,38D,39D,46D,47D.

What are the key properties of 35-tert-butyl-38-(2,6-diphenylphenyl)-41-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-32-(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene?

35-tert-butyl-38-(2,6-diphenylphenyl)-41-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-32-(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene has a molecular weight of 1193.34 g/mol, XLogP of 21.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 35-tert-butyl-38-(2,6-diphenylphenyl)-41-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-32-(2-phenylphenyl)-28,32,38-triaza-1-boraundecacyclo[31.11.1.117,21.02,31.04,29.05,10.011,16.022,27.037,45.039,44.028,46]hexatetraconta-2,4(29),5,7,9,11,13,15,17(46),18,20,22,24,26,30,33(45),34,36,39(44),40,42-henicosaene is sourced from PubChem (CID 171436208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).