6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-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

C71H75BN4 — CID 177263874

About 6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-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

6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-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 177263874) has the molecular formula C71H75BN4 and a molecular weight of 995.22 g/mol. Its IUPAC name is 6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-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: 6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-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: 177263874
• Molecular Formula: C71H75BN4
• Molecular Weight: 995.22 g/mol
• Exact Mass: 994.61
• IUPAC Name: 6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-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)c1cccc(C(C)C)c1-n1c(-c2ccc(-c3cc4c5c(c3)-n3c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)cc(c63)B5c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3)cc2)nc2ccccc21
• InChI: InChI=1S/C71H75BN4/c1-42(2)52-20-19-21-53(43(3)4)65(52)76-61-23-18-17-22-58(61)73-67(76)45-26-24-44(25-27-45)46-36-62-64-63(37-46)75-59-34-30-48(69(8,9)10)38-54(59)55-39-50(71(14,15)16)41-57(66(55)75)72(64)56-40-49(70(11,12)13)31-35-60(56)74(62)51-32-28-47(29-33-51)68(5,6)7/h17-43H,1-16H3
• InChIKey: XZYAYVSYOKDUKW-UHFFFAOYSA-N
• XLogP: 17.51
• TPSA: 25.99 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.22
LogP ≤ 5	17.51
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 6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-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 6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-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 177263874) is 6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-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 6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-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 6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-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)c1cccc(C(C)C)c1-n1c(-c2ccc(-c3cc4c5c(c3)-n3c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)cc(c63)B5c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3)cc2)nc2ccccc21.

What is the InChIKey of 6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-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 XZYAYVSYOKDUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H75BN4/c1-42(2)52-20-19-21-53(43(3)4)65(52)76-61-23-18-17-22-58(61)73-67(76)45-26-24-44(25-27-45)46-36-62-64-63(37-46)75-59-34-30-48(69(8,9)10)38-54(59)55-39-50(71(14,15)16)41-57(66(55)75)72(64)56-40-49(70(11,12)13)31-35-60(56)74(62)51-32-28-47(29-33-51)68(5,6)7/h17-43H,1-16H3.

What are the key properties of 6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-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?

6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-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 995.22 g/mol, XLogP of 17.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-[4-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-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 177263874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).