2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-(2,4,6-trimethylphenyl)-3-oxa-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]naphthalen-1-yl]benzimidazol-2-yl]phenol

C64H60N4O2S — CID 170545646

About 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-(2,4,6-trimethylphenyl)-3-oxa-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]naphthalen-1-yl]benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-(2,4,6-trimethylphenyl)-3-oxa-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]naphthalen-1-yl]benzimidazol-2-yl]phenol (PubChem CID 170545646) has the molecular formula C64H60N4O2S and a molecular weight of 949.28 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-(2,4,6-trimethylphenyl)-3-oxa-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]naphthalen-1-yl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-(2,4,6-trimethylphenyl)-3-oxa-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]naphthalen-1-yl]benzimidazol-2-yl]phenol
• PubChem CID: 170545646
• Molecular Formula: C64H60N4O2S
• Molecular Weight: 949.28 g/mol
• Exact Mass: 948.44
• IUPAC Name: 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-(2,4,6-trimethylphenyl)-3-oxa-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]naphthalen-1-yl]benzimidazol-2-yl]phenol
• SMILES: Cc1cc(C)c(-c2cc3sc4c(-c5cc(-c6cccc7c6nc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6O)n7-c6ccc(C(C)(C)C)cc6-c6ccccc6)c6ccccc6c5)ncnc4c3o2)c(C)c1
• InChI: InChI=1S/C64H60N4O2S/c1-36-27-37(2)54(38(3)28-36)52-34-53-59(70-52)57-60(71-53)55(65-35-66-57)41-29-40-21-16-17-22-44(40)47(30-41)45-23-18-24-51-56(45)67-61(48-32-43(63(7,8)9)33-49(58(48)69)64(10,11)12)68(51)50-26-25-42(62(4,5)6)31-46(50)39-19-14-13-15-20-39/h13-35,69H,1-12H3
• InChIKey: CLWCJXMWRZKWCD-UHFFFAOYSA-N
• XLogP: 17.79
• TPSA: 76.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.28
LogP ≤ 5	17.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-(2,4,6-trimethylphenyl)-3-oxa-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]naphthalen-1-yl]benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-(2,4,6-trimethylphenyl)-3-oxa-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]naphthalen-1-yl]benzimidazol-2-yl]phenol (CID 170545646) is 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-(2,4,6-trimethylphenyl)-3-oxa-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]naphthalen-1-yl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-(2,4,6-trimethylphenyl)-3-oxa-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]naphthalen-1-yl]benzimidazol-2-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-(2,4,6-trimethylphenyl)-3-oxa-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]naphthalen-1-yl]benzimidazol-2-yl]phenol is Cc1cc(C)c(-c2cc3sc4c(-c5cc(-c6cccc7c6nc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6O)n7-c6ccc(C(C)(C)C)cc6-c6ccccc6)c6ccccc6c5)ncnc4c3o2)c(C)c1.

What is the InChIKey of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-(2,4,6-trimethylphenyl)-3-oxa-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]naphthalen-1-yl]benzimidazol-2-yl]phenol?

The InChIKey is CLWCJXMWRZKWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H60N4O2S/c1-36-27-37(2)54(38(3)28-36)52-34-53-59(70-52)57-60(71-53)55(65-35-66-57)41-29-40-21-16-17-22-44(40)47(30-41)45-23-18-24-51-56(45)67-61(48-32-43(63(7,8)9)33-49(58(48)69)64(10,11)12)68(51)50-26-25-42(62(4,5)6)31-46(50)39-19-14-13-15-20-39/h13-35,69H,1-12H3.

What are the key properties of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-(2,4,6-trimethylphenyl)-3-oxa-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]naphthalen-1-yl]benzimidazol-2-yl]phenol?

2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-(2,4,6-trimethylphenyl)-3-oxa-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]naphthalen-1-yl]benzimidazol-2-yl]phenol has a molecular weight of 949.28 g/mol, XLogP of 17.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-[4-(2,4,6-trimethylphenyl)-3-oxa-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]naphthalen-1-yl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 170545646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).