18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene

C92H69BN4 — CID 176633676

About 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene

18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene (PubChem CID 176633676) has the molecular formula C92H69BN4 and a molecular weight of 1249.45 g/mol. Its IUPAC name is 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene.

Molecular Properties

• Compound Name: 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene
• PubChem CID: 176633676
• Molecular Formula: C92H69BN4
• Molecular Weight: 1249.45 g/mol
• Exact Mass: 1248.61
• IUPAC Name: 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene
• 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-c1ccccc1)c1c3c(c4c5ccccc5n5c6ccccc6c1c45)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1ccc(-c4ccccc4)cc1B23
• InChI: InChI=1S/C92H69BN4/c1-91(2,3)64-53-71(59-32-14-8-15-33-59)86(72(54-64)60-34-16-9-17-35-60)96-81-51-48-63(58-30-12-7-13-31-58)52-76(81)93-75-50-49-66(94-77-44-26-22-40-67(77)68-41-23-27-45-78(68)94)57-82(75)97(87-73(61-36-18-10-19-37-61)55-65(92(4,5)6)56-74(87)62-38-20-11-21-39-62)90-84-70-43-25-29-47-80(70)95-79-46-28-24-42-69(79)83(88(84)95)89(96)85(90)93/h7-57H,1-6H3/i22D,23D,26D,27D,40D,41D,44D,45D
• InChIKey: ZDOOYDONBDPLRQ-JNKJBVNXSA-N
• XLogP: 22.95
• TPSA: 15.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1249.45
LogP ≤ 5	22.95
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 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene?

The IUPAC name of 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene (CID 176633676) is 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene.

What is the SMILES notation for 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene?

The canonical SMILES for 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene 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-c1ccccc1)c1c3c(c4c5ccccc5n5c6ccccc6c1c45)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1ccc(-c4ccccc4)cc1B23.

What is the InChIKey of 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene?

The InChIKey is ZDOOYDONBDPLRQ-JNKJBVNXSA-N. The full InChI is InChI=1S/C92H69BN4/c1-91(2,3)64-53-71(59-32-14-8-15-33-59)86(72(54-64)60-34-16-9-17-35-60)96-81-51-48-63(58-30-12-7-13-31-58)52-76(81)93-75-50-49-66(94-77-44-26-22-40-67(77)68-41-23-27-45-78(68)94)57-82(75)97(87-73(61-36-18-10-19-37-61)55-65(92(4,5)6)56-74(87)62-38-20-11-21-39-62)90-84-70-43-25-29-47-80(70)95-79-46-28-24-42-69(79)83(88(84)95)89(96)85(90)93/h7-57H,1-6H3/i22D,23D,26D,27D,40D,41D,44D,45D.

What are the key properties of 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene?

18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene has a molecular weight of 1249.45 g/mol, XLogP of 22.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene is sourced from PubChem (CID 176633676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).