2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(13,13,14,14-tetramethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),15(22),16,18,20-decaen-5-yl)benzimidazol-2-yl]phenol

C62H62N4O — CID 177120018

About 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(13,13,14,14-tetramethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),15(22),16,18,20-decaen-5-yl)benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(13,13,14,14-tetramethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),15(22),16,18,20-decaen-5-yl)benzimidazol-2-yl]phenol (PubChem CID 177120018) has the molecular formula C62H62N4O and a molecular weight of 879.20 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(13,13,14,14-tetramethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),15(22),16,18,20-decaen-5-yl)benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(13,13,14,14-tetramethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),15(22),16,18,20-decaen-5-yl)benzimidazol-2-yl]phenol
• PubChem CID: 177120018
• Molecular Formula: C62H62N4O
• Molecular Weight: 879.20 g/mol
• Exact Mass: 878.49
• IUPAC Name: 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(13,13,14,14-tetramethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),15(22),16,18,20-decaen-5-yl)benzimidazol-2-yl]phenol
• SMILES: CC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4ccc5c(c4)c4nccc6c4c4c(c7ccccc7n54)C(C)(C)C6(C)C)cccc32)c(-c2ccccc2)c1
• InChI: InChI=1S/C62H62N4O/c1-58(2,3)38-27-29-48(42(33-38)36-20-15-14-16-21-36)66-50-25-19-23-40(53(50)64-57(66)44-34-39(59(4,5)6)35-46(56(44)67)60(7,8)9)37-26-28-49-43(32-37)54-51-45(30-31-63-54)61(10,11)62(12,13)52-41-22-17-18-24-47(41)65(49)55(51)52/h14-35,67H,1-13H3
• InChIKey: BYGXAMIABADODL-UHFFFAOYSA-N
• XLogP: 16.30
• TPSA: 55.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.20
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-(13,13,14,14-tetramethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),15(22),16,18,20-decaen-5-yl)benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(13,13,14,14-tetramethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),15(22),16,18,20-decaen-5-yl)benzimidazol-2-yl]phenol (CID 177120018) is 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(13,13,14,14-tetramethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),15(22),16,18,20-decaen-5-yl)benzimidazol-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(13,13,14,14-tetramethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),15(22),16,18,20-decaen-5-yl)benzimidazol-2-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(13,13,14,14-tetramethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),15(22),16,18,20-decaen-5-yl)benzimidazol-2-yl]phenol is CC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c(-c4ccc5c(c4)c4nccc6c4c4c(c7ccccc7n54)C(C)(C)C6(C)C)cccc32)c(-c2ccccc2)c1.

What is the InChIKey of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(13,13,14,14-tetramethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),15(22),16,18,20-decaen-5-yl)benzimidazol-2-yl]phenol?

The InChIKey is BYGXAMIABADODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H62N4O/c1-58(2,3)38-27-29-48(42(33-38)36-20-15-14-16-21-36)66-50-25-19-23-40(53(50)64-57(66)44-34-39(59(4,5)6)35-46(56(44)67)60(7,8)9)37-26-28-49-43(32-37)54-51-45(30-31-63-54)61(10,11)62(12,13)52-41-22-17-18-24-47(41)65(49)55(51)52/h14-35,67H,1-13H3.

What are the key properties of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(13,13,14,14-tetramethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),15(22),16,18,20-decaen-5-yl)benzimidazol-2-yl]phenol?

2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(13,13,14,14-tetramethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),15(22),16,18,20-decaen-5-yl)benzimidazol-2-yl]phenol has a molecular weight of 879.20 g/mol, XLogP of 16.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-(13,13,14,14-tetramethyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),15(22),16,18,20-decaen-5-yl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 177120018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).