41-(3,5-ditert-butylphenyl)-38-(3,5-diphenylphenyl)-35-(3-isocyanocarbazol-9-yl)-32-[2-(3-phenylphenyl)phenyl]-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

C105H76BN5 — CID 171436126

About 41-(3,5-ditert-butylphenyl)-38-(3,5-diphenylphenyl)-35-(3-isocyanocarbazol-9-yl)-32-[2-(3-phenylphenyl)phenyl]-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

41-(3,5-ditert-butylphenyl)-38-(3,5-diphenylphenyl)-35-(3-isocyanocarbazol-9-yl)-32-[2-(3-phenylphenyl)phenyl]-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 171436126) has the molecular formula C105H76BN5 and a molecular weight of 1418.61 g/mol. Its IUPAC name is 41-(3,5-ditert-butylphenyl)-38-(3,5-diphenylphenyl)-35-(3-isocyanocarbazol-9-yl)-32-[2-(3-phenylphenyl)phenyl]-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: 41-(3,5-ditert-butylphenyl)-38-(3,5-diphenylphenyl)-35-(3-isocyanocarbazol-9-yl)-32-[2-(3-phenylphenyl)phenyl]-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: 171436126
• Molecular Formula: C105H76BN5
• Molecular Weight: 1418.61 g/mol
• Exact Mass: 1417.62
• IUPAC Name: 41-(3,5-ditert-butylphenyl)-38-(3,5-diphenylphenyl)-35-(3-isocyanocarbazol-9-yl)-32-[2-(3-phenylphenyl)phenyl]-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: [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cc2c3c(c1)N(c1ccccc1-c1cccc(-c4ccccc4)c1)c1cc4c(cc1B3c1ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc1N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1ccccc1c1ccccc1c1cccc2c3ccccc3n4c12
• InChI: InChI=1S/C105H76BN5/c1-104(2,3)75-55-74(56-76(60-75)105(4,5)6)70-49-51-91-98(59-70)109(78-57-72(67-31-13-9-14-32-67)54-73(58-78)68-33-15-10-16-34-68)100-62-79(108-94-47-25-23-43-86(94)89-61-77(107-7)50-52-96(89)108)63-101-102(100)106(91)92-64-90-84-41-20-18-39-82(84)81-38-17-19-40-83(81)87-44-28-45-88-85-42-22-26-48-95(85)111(103(87)88)97(90)65-99(92)110(101)93-46-24-21-37-80(93)71-36-27-35-69(53-71)66-29-11-8-12-30-66/h8-65H,1-6H3
• InChIKey: LKSUKYXSJNSADA-UHFFFAOYSA-N
• XLogP: 26.93
• TPSA: 20.18 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1418.61
LogP ≤ 5	26.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 41-(3,5-ditert-butylphenyl)-38-(3,5-diphenylphenyl)-35-(3-isocyanocarbazol-9-yl)-32-[2-(3-phenylphenyl)phenyl]-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 41-(3,5-ditert-butylphenyl)-38-(3,5-diphenylphenyl)-35-(3-isocyanocarbazol-9-yl)-32-[2-(3-phenylphenyl)phenyl]-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 171436126) is 41-(3,5-ditert-butylphenyl)-38-(3,5-diphenylphenyl)-35-(3-isocyanocarbazol-9-yl)-32-[2-(3-phenylphenyl)phenyl]-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 41-(3,5-ditert-butylphenyl)-38-(3,5-diphenylphenyl)-35-(3-isocyanocarbazol-9-yl)-32-[2-(3-phenylphenyl)phenyl]-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 41-(3,5-ditert-butylphenyl)-38-(3,5-diphenylphenyl)-35-(3-isocyanocarbazol-9-yl)-32-[2-(3-phenylphenyl)phenyl]-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 [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cc2c3c(c1)N(c1ccccc1-c1cccc(-c4ccccc4)c1)c1cc4c(cc1B3c1ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc1N2c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1ccccc1c1ccccc1c1cccc2c3ccccc3n4c12.

What is the InChIKey of 41-(3,5-ditert-butylphenyl)-38-(3,5-diphenylphenyl)-35-(3-isocyanocarbazol-9-yl)-32-[2-(3-phenylphenyl)phenyl]-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 LKSUKYXSJNSADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H76BN5/c1-104(2,3)75-55-74(56-76(60-75)105(4,5)6)70-49-51-91-98(59-70)109(78-57-72(67-31-13-9-14-32-67)54-73(58-78)68-33-15-10-16-34-68)100-62-79(108-94-47-25-23-43-86(94)89-61-77(107-7)50-52-96(89)108)63-101-102(100)106(91)92-64-90-84-41-20-18-39-82(84)81-38-17-19-40-83(81)87-44-28-45-88-85-42-22-26-48-95(85)111(103(87)88)97(90)65-99(92)110(101)93-46-24-21-37-80(93)71-36-27-35-69(53-71)66-29-11-8-12-30-66/h8-65H,1-6H3.

What are the key properties of 41-(3,5-ditert-butylphenyl)-38-(3,5-diphenylphenyl)-35-(3-isocyanocarbazol-9-yl)-32-[2-(3-phenylphenyl)phenyl]-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?

41-(3,5-ditert-butylphenyl)-38-(3,5-diphenylphenyl)-35-(3-isocyanocarbazol-9-yl)-32-[2-(3-phenylphenyl)phenyl]-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 1418.61 g/mol, XLogP of 26.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 41-(3,5-ditert-butylphenyl)-38-(3,5-diphenylphenyl)-35-(3-isocyanocarbazol-9-yl)-32-[2-(3-phenylphenyl)phenyl]-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 171436126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).