18,25-ditert-butyl-15-[4-(9,9-dimethylfluoren-2-yl)phenyl]-21-(2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene

C67H60BN3 — CID 177058446

About 18,25-ditert-butyl-15-[4-(9,9-dimethylfluoren-2-yl)phenyl]-21-(2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene

18,25-ditert-butyl-15-[4-(9,9-dimethylfluoren-2-yl)phenyl]-21-(2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene (PubChem CID 177058446) has the molecular formula C67H60BN3 and a molecular weight of 918.05 g/mol. Its IUPAC name is 18,25-ditert-butyl-15-[4-(9,9-dimethylfluoren-2-yl)phenyl]-21-(2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 18,25-ditert-butyl-15-[4-(9,9-dimethylfluoren-2-yl)phenyl]-21-(2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene
• PubChem CID: 177058446
• Molecular Formula: C67H60BN3
• Molecular Weight: 918.05 g/mol
• Exact Mass: 917.49
• IUPAC Name: 18,25-ditert-butyl-15-[4-(9,9-dimethylfluoren-2-yl)phenyl]-21-(2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene
• SMILES: Cc1cccc(C)c1N1c2ccc(C(C)(C)C)cc2B2c3cc4c5ccccc5n(-c5ccccc5)c4cc3N(c3ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)c3cc(C(C)(C)C)cc1c32
• InChI: InChI=1S/C67H60BN3/c1-41-19-18-20-42(2)64(41)71-58-34-30-45(65(3,4)5)36-55(58)68-56-39-52-51-24-15-17-26-57(51)69(47-21-12-11-13-22-47)59(52)40-60(56)70(61-37-46(66(6,7)8)38-62(71)63(61)68)48-31-27-43(28-32-48)44-29-33-50-49-23-14-16-25-53(49)67(9,10)54(50)35-44/h11-40H,1-10H3
• InChIKey: OIVOTRNLBPGCKX-UHFFFAOYSA-N
• XLogP: 16.05
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.05
LogP ≤ 5	16.05
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 18,25-ditert-butyl-15-[4-(9,9-dimethylfluoren-2-yl)phenyl]-21-(2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene?

The IUPAC name of 18,25-ditert-butyl-15-[4-(9,9-dimethylfluoren-2-yl)phenyl]-21-(2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene (CID 177058446) is 18,25-ditert-butyl-15-[4-(9,9-dimethylfluoren-2-yl)phenyl]-21-(2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene.

What is the SMILES notation for 18,25-ditert-butyl-15-[4-(9,9-dimethylfluoren-2-yl)phenyl]-21-(2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene?

The canonical SMILES for 18,25-ditert-butyl-15-[4-(9,9-dimethylfluoren-2-yl)phenyl]-21-(2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene is Cc1cccc(C)c1N1c2ccc(C(C)(C)C)cc2B2c3cc4c5ccccc5n(-c5ccccc5)c4cc3N(c3ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc3)c3cc(C(C)(C)C)cc1c32.

What is the InChIKey of 18,25-ditert-butyl-15-[4-(9,9-dimethylfluoren-2-yl)phenyl]-21-(2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene?

The InChIKey is OIVOTRNLBPGCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H60BN3/c1-41-19-18-20-42(2)64(41)71-58-34-30-45(65(3,4)5)36-55(58)68-56-39-52-51-24-15-17-26-57(51)69(47-21-12-11-13-22-47)59(52)40-60(56)70(61-37-46(66(6,7)8)38-62(71)63(61)68)48-31-27-43(28-32-48)44-29-33-50-49-23-14-16-25-53(49)67(9,10)54(50)35-44/h11-40H,1-10H3.

What are the key properties of 18,25-ditert-butyl-15-[4-(9,9-dimethylfluoren-2-yl)phenyl]-21-(2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene?

18,25-ditert-butyl-15-[4-(9,9-dimethylfluoren-2-yl)phenyl]-21-(2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene has a molecular weight of 918.05 g/mol, XLogP of 16.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18,25-ditert-butyl-15-[4-(9,9-dimethylfluoren-2-yl)phenyl]-21-(2,6-dimethylphenyl)-11-phenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene is sourced from PubChem (CID 177058446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).