2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(27-thia-24-azahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)phenyl]benzimidazol-2-yl]phenol

C72H67N3OS — CID 168811488

About 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(27-thia-24-azahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)phenyl]benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(27-thia-24-azahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 168811488) has the molecular formula C72H67N3OS and a molecular weight of 1022.41 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(27-thia-24-azahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(27-thia-24-azahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 168811488
• Molecular Formula: C72H67N3OS
• Molecular Weight: 1022.41 g/mol
• Exact Mass: 1021.50
• IUPAC Name: 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(27-thia-24-azahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)phenyl]benzimidazol-2-yl]phenol
• SMILES: CC(C)(C)c1cc(-c2cccc3c2nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)n3-c2ccc(C(C)(C)C)cc2-c2ccccc2)cc(-c2nccc3c4c(sc23)-c2ccccc2-c2ccccc2-c2ccccc2-4)c1
• InChI: InChI=1S/C72H67N3OS/c1-69(2,3)46-33-34-60(57(40-46)43-23-14-13-15-24-43)75-61-32-22-31-49(64(61)74-68(75)58-41-48(71(7,8)9)42-59(65(58)76)72(10,11)12)44-37-45(39-47(38-44)70(4,5)6)63-67-56(35-36-73-63)62-54-29-20-18-27-52(54)50-25-16-17-26-51(50)53-28-19-21-30-55(53)66(62)77-67/h13-42,76H,1-12H3/b52-50-,53-51-,62-54-,66-55+
• InChIKey: ZPVOKPGFRLHZMJ-TXQQSHHWSA-N
• XLogP: 20.18
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1022.41
LogP ≤ 5	20.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(27-thia-24-azahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(27-thia-24-azahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)phenyl]benzimidazol-2-yl]phenol (CID 168811488) is 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(27-thia-24-azahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)phenyl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(27-thia-24-azahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)phenyl]benzimidazol-2-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(27-thia-24-azahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)phenyl]benzimidazol-2-yl]phenol is CC(C)(C)c1cc(-c2cccc3c2nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)n3-c2ccc(C(C)(C)C)cc2-c2ccccc2)cc(-c2nccc3c4c(sc23)-c2ccccc2-c2ccccc2-c2ccccc2-4)c1.

What is the InChIKey of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(27-thia-24-azahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)phenyl]benzimidazol-2-yl]phenol?

The InChIKey is ZPVOKPGFRLHZMJ-TXQQSHHWSA-N. The full InChI is InChI=1S/C72H67N3OS/c1-69(2,3)46-33-34-60(57(40-46)43-23-14-13-15-24-43)75-61-32-22-31-49(64(61)74-68(75)58-41-48(71(7,8)9)42-59(65(58)76)72(10,11)12)44-37-45(39-47(38-44)70(4,5)6)63-67-56(35-36-73-63)62-54-29-20-18-27-52(54)50-25-16-17-26-51(50)53-28-19-21-30-55(53)66(62)77-67/h13-42,76H,1-12H3/b52-50-,53-51-,62-54-,66-55+.

What are the key properties of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(27-thia-24-azahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)phenyl]benzimidazol-2-yl]phenol?

2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-(27-thia-24-azahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 1022.41 g/mol, XLogP of 20.18, 5 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-[3-tert-butyl-5-(27-thia-24-azahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaen-25-yl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 168811488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).