24-(4-tert-butyl-2-phenylphenyl)-35-(3,6-ditert-butylcarbazol-9-yl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene

C84H69BN4 — CID 171436678

About 24-(4-tert-butyl-2-phenylphenyl)-35-(3,6-ditert-butylcarbazol-9-yl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene

24-(4-tert-butyl-2-phenylphenyl)-35-(3,6-ditert-butylcarbazol-9-yl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene (PubChem CID 171436678) has the molecular formula C84H69BN4 and a molecular weight of 1153.36 g/mol. Its IUPAC name is 24-(4-tert-butyl-2-phenylphenyl)-35-(3,6-ditert-butylcarbazol-9-yl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene.

Molecular Properties

• Compound Name: 24-(4-tert-butyl-2-phenylphenyl)-35-(3,6-ditert-butylcarbazol-9-yl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene
• PubChem CID: 171436678
• Molecular Formula: C84H69BN4
• Molecular Weight: 1153.36 g/mol
• Exact Mass: 1152.61
• IUPAC Name: 24-(4-tert-butyl-2-phenylphenyl)-35-(3,6-ditert-butylcarbazol-9-yl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc3c4ccccc4c4ccccc4c4ccccc4n4c3c1B2c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1-4
• InChI: InChI=1S/C84H69BN4/c1-82(2,3)53-35-43-74(66(47-53)52-23-11-10-12-24-52)88-77-46-40-65-61-28-16-14-26-59(61)58-25-13-15-27-60(58)62-29-17-22-34-73(62)89-79-51-57(87-75-44-36-54(83(4,5)6)48-67(75)68-49-55(84(7,8)9)37-45-76(68)87)39-42-70(79)85(80(77)81(65)89)69-41-38-56(50-78(69)88)86-71-32-20-18-30-63(71)64-31-19-21-33-72(64)86/h10-51H,1-9H3/i18D,19D,20D,21D,30D,31D,32D,33D
• InChIKey: ZRWQGHLLHJIFAF-HIHVEFPHSA-N
• XLogP: 20.58
• TPSA: 18.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1153.36
LogP ≤ 5	20.58
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 24-(4-tert-butyl-2-phenylphenyl)-35-(3,6-ditert-butylcarbazol-9-yl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene?

The IUPAC name of 24-(4-tert-butyl-2-phenylphenyl)-35-(3,6-ditert-butylcarbazol-9-yl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene (CID 171436678) is 24-(4-tert-butyl-2-phenylphenyl)-35-(3,6-ditert-butylcarbazol-9-yl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene.

What is the SMILES notation for 24-(4-tert-butyl-2-phenylphenyl)-35-(3,6-ditert-butylcarbazol-9-yl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene?

The canonical SMILES for 24-(4-tert-butyl-2-phenylphenyl)-35-(3,6-ditert-butylcarbazol-9-yl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1ccc3c4ccccc4c4ccccc4c4ccccc4n4c3c1B2c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)cc1-4.

What is the InChIKey of 24-(4-tert-butyl-2-phenylphenyl)-35-(3,6-ditert-butylcarbazol-9-yl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene?

The InChIKey is ZRWQGHLLHJIFAF-HIHVEFPHSA-N. The full InChI is InChI=1S/C84H69BN4/c1-82(2,3)53-35-43-74(66(47-53)52-23-11-10-12-24-52)88-77-46-40-65-61-28-16-14-26-59(61)58-25-13-15-27-60(58)62-29-17-22-34-73(62)89-79-51-57(87-75-44-36-54(83(4,5)6)48-67(75)68-49-55(84(7,8)9)37-45-76(68)87)39-42-70(79)85(80(77)81(65)89)69-41-38-56(50-78(69)88)86-71-32-20-18-30-63(71)64-31-19-21-33-72(64)86/h10-51H,1-9H3/i18D,19D,20D,21D,30D,31D,32D,33D.

What are the key properties of 24-(4-tert-butyl-2-phenylphenyl)-35-(3,6-ditert-butylcarbazol-9-yl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene?

24-(4-tert-butyl-2-phenylphenyl)-35-(3,6-ditert-butylcarbazol-9-yl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene has a molecular weight of 1153.36 g/mol, XLogP of 20.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(4-tert-butyl-2-phenylphenyl)-35-(3,6-ditert-butylcarbazol-9-yl)-27-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,24-diaza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene is sourced from PubChem (CID 171436678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).