2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(21,21,24,24-tetramethyl-2,15,17-triazaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18(26),19-undecaen-11-yl)benzimidazol-2-yl]phenol

C65H65N5O — CID 176812370

About 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(21,21,24,24-tetramethyl-2,15,17-triazaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18(26),19-undecaen-11-yl)benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(21,21,24,24-tetramethyl-2,15,17-triazaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18(26),19-undecaen-11-yl)benzimidazol-2-yl]phenol (PubChem CID 176812370) has the molecular formula C65H65N5O and a molecular weight of 932.27 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(21,21,24,24-tetramethyl-2,15,17-triazaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18(26),19-undecaen-11-yl)benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(21,21,24,24-tetramethyl-2,15,17-triazaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18(26),19-undecaen-11-yl)benzimidazol-2-yl]phenol
• PubChem CID: 176812370
• Molecular Formula: C65H65N5O
• Molecular Weight: 932.27 g/mol
• Exact Mass: 931.52
• IUPAC Name: 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(21,21,24,24-tetramethyl-2,15,17-triazaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18(26),19-undecaen-11-yl)benzimidazol-2-yl]phenol
• SMILES: CC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc5c6ccccc6n6c7c8c(cc9ncnc(c(c4)c56)c97)C(C)(C)CCC8(C)C)cccc32)c(-c2ccccc2)c1
• InChI: InChI=1S/C65H65N5O/c1-61(2,3)39-26-27-51(43(32-39)37-20-15-14-16-21-37)69-52-25-19-23-41(55(52)68-60(69)46-33-40(62(4,5)6)34-48(59(46)71)63(7,8)9)38-30-44-42-22-17-18-24-50(42)70-57(44)45(31-38)56-53-49(66-36-67-56)35-47-54(58(53)70)65(12,13)29-28-64(47,10)11/h14-27,30-36,71H,28-29H2,1-13H3
• InChIKey: JUHJRPFAXKYJAP-UHFFFAOYSA-N
• XLogP: 17.07
• TPSA: 68.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.27
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(21,21,24,24-tetramethyl-2,15,17-triazaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18(26),19-undecaen-11-yl)benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(21,21,24,24-tetramethyl-2,15,17-triazaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18(26),19-undecaen-11-yl)benzimidazol-2-yl]phenol (CID 176812370) is 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(21,21,24,24-tetramethyl-2,15,17-triazaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18(26),19-undecaen-11-yl)benzimidazol-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(21,21,24,24-tetramethyl-2,15,17-triazaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18(26),19-undecaen-11-yl)benzimidazol-2-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(21,21,24,24-tetramethyl-2,15,17-triazaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18(26),19-undecaen-11-yl)benzimidazol-2-yl]phenol is CC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4cc5c6ccccc6n6c7c8c(cc9ncnc(c(c4)c56)c97)C(C)(C)CCC8(C)C)cccc32)c(-c2ccccc2)c1.

What is the InChIKey of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(21,21,24,24-tetramethyl-2,15,17-triazaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18(26),19-undecaen-11-yl)benzimidazol-2-yl]phenol?

The InChIKey is JUHJRPFAXKYJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H65N5O/c1-61(2,3)39-26-27-51(43(32-39)37-20-15-14-16-21-37)69-52-25-19-23-41(55(52)68-60(69)46-33-40(62(4,5)6)34-48(59(46)71)63(7,8)9)38-30-44-42-22-17-18-24-50(42)70-57(44)45(31-38)56-53-49(66-36-67-56)35-47-54(58(53)70)65(12,13)29-28-64(47,10)11/h14-27,30-36,71H,28-29H2,1-13H3.

What are the key properties of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(21,21,24,24-tetramethyl-2,15,17-triazaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18(26),19-undecaen-11-yl)benzimidazol-2-yl]phenol?

2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(21,21,24,24-tetramethyl-2,15,17-triazaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18(26),19-undecaen-11-yl)benzimidazol-2-yl]phenol has a molecular weight of 932.27 g/mol, XLogP of 17.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(21,21,24,24-tetramethyl-2,15,17-triazaheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-1(25),3,5,7,9(27),10,12,14,16,18(26),19-undecaen-11-yl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 176812370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).