24-(4-tert-butyl-2-phenylphenyl)-35-(3,5-ditert-butylphenyl)-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

C78H66BN3 — CID 171436567

About 24-(4-tert-butyl-2-phenylphenyl)-35-(3,5-ditert-butylphenyl)-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-(3,5-ditert-butylphenyl)-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 171436567) has the molecular formula C78H66BN3 and a molecular weight of 1064.27 g/mol. Its IUPAC name is 24-(4-tert-butyl-2-phenylphenyl)-35-(3,5-ditert-butylphenyl)-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-(3,5-ditert-butylphenyl)-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: 171436567
• Molecular Formula: C78H66BN3
• Molecular Weight: 1064.27 g/mol
• Exact Mass: 1063.59
• IUPAC Name: 24-(4-tert-butyl-2-phenylphenyl)-35-(3,5-ditert-butylphenyl)-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(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1-4
• InChI: InChI=1S/C78H66BN3/c1-76(2,3)52-36-41-70(64(47-52)49-23-11-10-12-24-49)81-71-42-38-63-59-28-16-14-26-57(59)56-25-13-15-27-58(56)60-29-17-22-34-69(60)82-72-45-50(51-43-53(77(4,5)6)46-54(44-51)78(7,8)9)35-39-65(72)79(74(71)75(63)82)66-40-37-55(48-73(66)81)80-67-32-20-18-30-61(67)62-31-19-21-33-68(62)80/h10-48H,1-9H3/i18D,19D,20D,21D,30D,31D,32D,33D
• InChIKey: MVNVHUMNMVUQGI-HIHVEFPHSA-N
• XLogP: 19.15
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.27
LogP ≤ 5	19.15
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 24-(4-tert-butyl-2-phenylphenyl)-35-(3,5-ditert-butylphenyl)-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-(3,5-ditert-butylphenyl)-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 171436567) is 24-(4-tert-butyl-2-phenylphenyl)-35-(3,5-ditert-butylphenyl)-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-(3,5-ditert-butylphenyl)-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-(3,5-ditert-butylphenyl)-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(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1-4.

What is the InChIKey of 24-(4-tert-butyl-2-phenylphenyl)-35-(3,5-ditert-butylphenyl)-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 MVNVHUMNMVUQGI-HIHVEFPHSA-N. The full InChI is InChI=1S/C78H66BN3/c1-76(2,3)52-36-41-70(64(47-52)49-23-11-10-12-24-49)81-71-42-38-63-59-28-16-14-26-57(59)56-25-13-15-27-58(56)60-29-17-22-34-69(60)82-72-45-50(51-43-53(77(4,5)6)46-54(44-51)78(7,8)9)35-39-65(72)79(74(71)75(63)82)66-40-37-55(48-73(66)81)80-67-32-20-18-30-61(67)62-31-19-21-33-68(62)80/h10-48H,1-9H3/i18D,19D,20D,21D,30D,31D,32D,33D.

What are the key properties of 24-(4-tert-butyl-2-phenylphenyl)-35-(3,5-ditert-butylphenyl)-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-(3,5-ditert-butylphenyl)-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 1064.27 g/mol, XLogP of 19.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(4-tert-butyl-2-phenylphenyl)-35-(3,5-ditert-butylphenyl)-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 171436567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).