7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-4-yl)-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(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene

C77H80BN3 — CID 177058840

About 7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-4-yl)-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(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene

7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-4-yl)-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(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 177058840) has the molecular formula C77H80BN3 and a molecular weight of 1058.32 g/mol. Its IUPAC name is 7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-4-yl)-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(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-4-yl)-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(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 177058840
• Molecular Formula: C77H80BN3
• Molecular Weight: 1058.32 g/mol
• Exact Mass: 1057.64
• IUPAC Name: 7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-4-yl)-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(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene
• SMILES: Cc1cc(C(C)(C)C)cc(C)c1N1c2cc(C(C)(C)C)ccc2B2c3cc4c5cc(C(C)(C)C)ccc5n(-c5ccccc5)c4cc3N(c3c(C)cc(-c4cccc5c4-c4ccccc4C5(C)C)cc3C)c3cc(C(C)(C)C)cc1c32
• InChI: InChI=1S/C77H80BN3/c1-45-35-49(55-28-24-30-60-69(55)56-27-22-23-29-59(56)77(60,17)18)36-46(2)71(45)81-66-44-64-58(57-39-50(73(5,6)7)32-34-63(57)79(64)54-25-20-19-21-26-54)43-62(66)78-61-33-31-51(74(8,9)10)40-65(61)80(67-41-53(76(14,15)16)42-68(81)70(67)78)72-47(3)37-52(38-48(72)4)75(11,12)13/h19-44H,1-18H3
• InChIKey: UGOHRJVGBYFGMB-UHFFFAOYSA-N
• XLogP: 19.26
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.32
LogP ≤ 5	19.26
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 7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-4-yl)-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(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-4-yl)-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(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene (CID 177058840) is 7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-4-yl)-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(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-4-yl)-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(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-4-yl)-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(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene is Cc1cc(C(C)(C)C)cc(C)c1N1c2cc(C(C)(C)C)ccc2B2c3cc4c5cc(C(C)(C)C)ccc5n(-c5ccccc5)c4cc3N(c3c(C)cc(-c4cccc5c4-c4ccccc4C5(C)C)cc3C)c3cc(C(C)(C)C)cc1c32.

What is the InChIKey of 7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-4-yl)-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(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is UGOHRJVGBYFGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H80BN3/c1-45-35-49(55-28-24-30-60-69(55)56-27-22-23-29-59(56)77(60,17)18)36-46(2)71(45)81-66-44-64-58(57-39-50(73(5,6)7)32-34-63(57)79(64)54-25-20-19-21-26-54)43-62(66)78-61-33-31-51(74(8,9)10)40-65(61)80(67-41-53(76(14,15)16)42-68(81)70(67)78)72-47(3)37-52(38-48(72)4)75(11,12)13/h19-44H,1-18H3.

What are the key properties of 7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-4-yl)-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(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene?

7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-4-yl)-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(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 1058.32 g/mol, XLogP of 19.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18,24-tritert-butyl-21-(4-tert-butyl-2,6-dimethylphenyl)-15-[4-(9,9-dimethylfluoren-4-yl)-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(10),6,8,13,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 177058840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).