6-tert-butyl-21-(4-tert-butylphenyl)-24-(2,7-ditert-butylcarbazol-9-yl)-11,17-bis(2-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

C82H74BN3 — CID 155618087

About 6-tert-butyl-21-(4-tert-butylphenyl)-24-(2,7-ditert-butylcarbazol-9-yl)-11,17-bis(2-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

6-tert-butyl-21-(4-tert-butylphenyl)-24-(2,7-ditert-butylcarbazol-9-yl)-11,17-bis(2-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (PubChem CID 155618087) has the molecular formula C82H74BN3 and a molecular weight of 1112.33 g/mol. Its IUPAC name is 6-tert-butyl-21-(4-tert-butylphenyl)-24-(2,7-ditert-butylcarbazol-9-yl)-11,17-bis(2-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

Molecular Properties

• Compound Name: 6-tert-butyl-21-(4-tert-butylphenyl)-24-(2,7-ditert-butylcarbazol-9-yl)-11,17-bis(2-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• PubChem CID: 155618087
• Molecular Formula: C82H74BN3
• Molecular Weight: 1112.33 g/mol
• Exact Mass: 1111.60
• IUPAC Name: 6-tert-butyl-21-(4-tert-butylphenyl)-24-(2,7-ditert-butylcarbazol-9-yl)-11,17-bis(2-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(-c4ccccc4-c4ccccc4)cc3B3c4c2cc(-n2c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc52)cc4-n2c4ccc(C(C)(C)C)cc4c4cc(-c5ccccc5-c5ccccc5)cc3c42)cc1
• InChI: InChI=1S/C82H74BN3/c1-79(2,3)55-32-37-59(38-33-55)84-72-41-31-53(63-29-21-19-27-61(63)51-23-15-13-16-24-51)44-69(72)83-70-45-54(64-30-22-20-28-62(64)52-25-17-14-18-26-52)43-68-67-46-56(80(4,5)6)36-42-71(67)86(78(68)70)76-50-60(49-75(84)77(76)83)85-73-47-57(81(7,8)9)34-39-65(73)66-40-35-58(48-74(66)85)82(10,11)12/h13-50H,1-12H3
• InChIKey: UZKKIRMLMSSJFZ-UHFFFAOYSA-N
• XLogP: 20.35
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1112.33
LogP ≤ 5	20.35
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 6-tert-butyl-21-(4-tert-butylphenyl)-24-(2,7-ditert-butylcarbazol-9-yl)-11,17-bis(2-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The IUPAC name of 6-tert-butyl-21-(4-tert-butylphenyl)-24-(2,7-ditert-butylcarbazol-9-yl)-11,17-bis(2-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (CID 155618087) is 6-tert-butyl-21-(4-tert-butylphenyl)-24-(2,7-ditert-butylcarbazol-9-yl)-11,17-bis(2-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

What is the SMILES notation for 6-tert-butyl-21-(4-tert-butylphenyl)-24-(2,7-ditert-butylcarbazol-9-yl)-11,17-bis(2-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The canonical SMILES for 6-tert-butyl-21-(4-tert-butylphenyl)-24-(2,7-ditert-butylcarbazol-9-yl)-11,17-bis(2-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is CC(C)(C)c1ccc(N2c3ccc(-c4ccccc4-c4ccccc4)cc3B3c4c2cc(-n2c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc52)cc4-n2c4ccc(C(C)(C)C)cc4c4cc(-c5ccccc5-c5ccccc5)cc3c42)cc1.

What is the InChIKey of 6-tert-butyl-21-(4-tert-butylphenyl)-24-(2,7-ditert-butylcarbazol-9-yl)-11,17-bis(2-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The InChIKey is UZKKIRMLMSSJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H74BN3/c1-79(2,3)55-32-37-59(38-33-55)84-72-41-31-53(63-29-21-19-27-61(63)51-23-15-13-16-24-51)44-69(72)83-70-45-54(64-30-22-20-28-62(64)52-25-17-14-18-26-52)43-68-67-46-56(80(4,5)6)36-42-71(67)86(78(68)70)76-50-60(49-75(84)77(76)83)85-73-47-57(81(7,8)9)34-39-65(73)66-40-35-58(48-74(66)85)82(10,11)12/h13-50H,1-12H3.

What are the key properties of 6-tert-butyl-21-(4-tert-butylphenyl)-24-(2,7-ditert-butylcarbazol-9-yl)-11,17-bis(2-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

6-tert-butyl-21-(4-tert-butylphenyl)-24-(2,7-ditert-butylcarbazol-9-yl)-11,17-bis(2-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene has a molecular weight of 1112.33 g/mol, XLogP of 20.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-21-(4-tert-butylphenyl)-24-(2,7-ditert-butylcarbazol-9-yl)-11,17-bis(2-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is sourced from PubChem (CID 155618087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).