18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-(2,6-dimethylphenyl)-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene

C67H68BN3 — CID 177058616

About 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-(2,6-dimethylphenyl)-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene

18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-(2,6-dimethylphenyl)-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 177058616) has the molecular formula C67H68BN3 and a molecular weight of 926.11 g/mol. Its IUPAC name is 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-(2,6-dimethylphenyl)-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-(2,6-dimethylphenyl)-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 177058616
• Molecular Formula: C67H68BN3
• Molecular Weight: 926.11 g/mol
• Exact Mass: 925.55
• IUPAC Name: 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-(2,6-dimethylphenyl)-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
• SMILES: Cc1cc(C(C)(C)C)cc(C)c1N1c2cc3c(cc2B2c4ccc(C(C)(C)C)cc4N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(C(C)(C)C)cc1c42)c1ccccc1n3-c1c(C)cccc1C
• InChI: InChI=1S/C67H68BN3/c1-39-21-20-22-40(2)62(39)70-55-26-19-17-24-49(55)50-37-54-58(38-56(50)70)71(63-41(3)31-44(32-42(63)4)65(8,9)10)60-35-45(66(11,12)13)34-59-61(60)68(54)53-30-27-43(64(5,6)7)33-57(53)69(59)46-28-29-48-47-23-16-18-25-51(47)67(14,15)52(48)36-46/h16-38H,1-15H3
• InChIKey: BRZPWURLIDRIDL-UHFFFAOYSA-N
• XLogP: 16.30
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.11
LogP ≤ 5	16.30
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 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-(2,6-dimethylphenyl)-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-(2,6-dimethylphenyl)-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene (CID 177058616) is 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-(2,6-dimethylphenyl)-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-(2,6-dimethylphenyl)-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-(2,6-dimethylphenyl)-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene is Cc1cc(C(C)(C)C)cc(C)c1N1c2cc3c(cc2B2c4ccc(C(C)(C)C)cc4N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(C(C)(C)C)cc1c42)c1ccccc1n3-c1c(C)cccc1C.

What is the InChIKey of 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-(2,6-dimethylphenyl)-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is BRZPWURLIDRIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H68BN3/c1-39-21-20-22-40(2)62(39)70-55-26-19-17-24-49(55)50-37-54-58(38-56(50)70)71(63-41(3)31-44(32-42(63)4)65(8,9)10)60-35-45(66(11,12)13)34-59-61(60)68(54)53-30-27-43(64(5,6)7)33-57(53)69(59)46-28-29-48-47-23-16-18-25-51(47)67(14,15)52(48)36-46/h16-38H,1-15H3.

What are the key properties of 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-(2,6-dimethylphenyl)-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene?

18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-(2,6-dimethylphenyl)-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 926.11 g/mol, XLogP of 16.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18,24-ditert-butyl-15-(4-tert-butyl-2,6-dimethylphenyl)-21-(9,9-dimethylfluoren-2-yl)-11-(2,6-dimethylphenyl)-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 177058616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).