11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-4-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C101H93BN6 — CID 176621178

About 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-4-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-4-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 176621178) has the molecular formula C101H93BN6 and a molecular weight of 1409.76 g/mol. Its IUPAC name is 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-4-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-4-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 176621178
• Molecular Formula: C101H93BN6
• Molecular Weight: 1409.76 g/mol
• Exact Mass: 1408.81
• IUPAC Name: 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-4-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1nc(-c3ccccc3)nc(-c3ccccc3)n1)c1cc(C(C)(C)C)cc3c1B2c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C101H93BN6/c1-97(2,3)71-53-70(54-72(56-71)98(4,5)6)69-49-52-87-84(55-69)102-83-51-50-76(106-85-47-33-31-45-77(85)78-46-32-34-48-86(78)106)63-88(83)108(90-62-75(101(13,14)15)61-89(91(90)102)107(87)92-79(64-35-21-16-22-36-64)57-73(99(7,8)9)58-80(92)65-37-23-17-24-38-65)93-81(66-39-25-18-26-40-66)59-74(100(10,11)12)60-82(93)96-104-94(67-41-27-19-28-42-67)103-95(105-96)68-43-29-20-30-44-68/h16-63H,1-15H3/i31D,32D,33D,34D,45D,46D,47D,48D
• InChIKey: LJMBKHUTMHIMKR-DZQPJTQPSA-N
• XLogP: 25.21
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1409.76
LogP ≤ 5	25.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-4-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-4-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 176621178) is 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-4-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-4-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-4-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1nc(-c3ccccc3)nc(-c3ccccc3)n1)c1cc(C(C)(C)C)cc3c1B2c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-4-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is LJMBKHUTMHIMKR-DZQPJTQPSA-N. The full InChI is InChI=1S/C101H93BN6/c1-97(2,3)71-53-70(54-72(56-71)98(4,5)6)69-49-52-87-84(55-69)102-83-51-50-76(106-85-47-33-31-45-77(85)78-46-32-34-48-86(78)106)63-88(83)108(90-62-75(101(13,14)15)61-89(91(90)102)107(87)92-79(64-35-21-16-22-36-64)57-73(99(7,8)9)58-80(92)65-37-23-17-24-38-65)93-81(66-39-25-18-26-40-66)59-74(100(10,11)12)60-82(93)96-104-94(67-41-27-19-28-42-67)103-95(105-96)68-43-29-20-30-44-68/h16-63H,1-15H3/i31D,32D,33D,34D,45D,46D,47D,48D.

What are the key properties of 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-4-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-4-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1409.76 g/mol, XLogP of 25.21, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-14-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-4-(3,5-ditert-butylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 176621178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).