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

C62H60N4O3S — CID 170545609

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

2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[4-[4-(2,2-dimethylpropyl)-3-oxa-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]dibenzofuran-2-yl]benzimidazol-2-yl]phenol (PubChem CID 170545609) has the molecular formula C62H60N4O3S and a molecular weight of 941.25 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[4-[4-(2,2-dimethylpropyl)-3-oxa-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]dibenzofuran-2-yl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[4-[4-(2,2-dimethylpropyl)-3-oxa-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]dibenzofuran-2-yl]benzimidazol-2-yl]phenol
• PubChem CID: 170545609
• Molecular Formula: C62H60N4O3S
• Molecular Weight: 941.25 g/mol
• Exact Mass: 940.44
• IUPAC Name: 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[4-[4-(2,2-dimethylpropyl)-3-oxa-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]dibenzofuran-2-yl]benzimidazol-2-yl]phenol
• SMILES: CC(C)(C)Cc1cc2sc3c(-c4cc(-c5cccc6c5nc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5O)n6-c5ccc(C(C)(C)C)cc5-c5ccccc5)cc5c4oc4ccccc45)ncnc3c2o1
• InChI: InChI=1S/C62H60N4O3S/c1-59(2,3)33-39-32-50-56(68-39)53-57(70-50)52(63-34-64-53)44-28-36(27-43-41-21-16-17-24-49(41)69-55(43)44)40-22-18-23-48-51(40)65-58(45-30-38(61(7,8)9)31-46(54(45)67)62(10,11)12)66(48)47-26-25-37(60(4,5)6)29-42(47)35-19-14-13-15-20-35/h13-32,34,67H,33H2,1-12H3
• InChIKey: MQGFRXCPCZLKNW-UHFFFAOYSA-N
• XLogP: 17.53
• TPSA: 90.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.25
LogP ≤ 5	17.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[4-[4-(2,2-dimethylpropyl)-3-oxa-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]dibenzofuran-2-yl]benzimidazol-2-yl]phenol (CID 170545609) is 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[4-[4-(2,2-dimethylpropyl)-3-oxa-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]dibenzofuran-2-yl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[4-[4-(2,2-dimethylpropyl)-3-oxa-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]dibenzofuran-2-yl]benzimidazol-2-yl]phenol is CC(C)(C)Cc1cc2sc3c(-c4cc(-c5cccc6c5nc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5O)n6-c5ccc(C(C)(C)C)cc5-c5ccccc5)cc5c4oc4ccccc45)ncnc3c2o1.

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

The InChIKey is MQGFRXCPCZLKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H60N4O3S/c1-59(2,3)33-39-32-50-56(68-39)53-57(70-50)52(63-34-64-53)44-28-36(27-43-41-21-16-17-24-49(41)69-55(43)44)40-22-18-23-48-51(40)65-58(45-30-38(61(7,8)9)31-46(54(45)67)62(10,11)12)66(48)47-26-25-37(60(4,5)6)29-42(47)35-19-14-13-15-20-35/h13-32,34,67H,33H2,1-12H3.

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

2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[4-[4-(2,2-dimethylpropyl)-3-oxa-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]dibenzofuran-2-yl]benzimidazol-2-yl]phenol has a molecular weight of 941.25 g/mol, XLogP of 17.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[4-[4-(2,2-dimethylpropyl)-3-oxa-7-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]dibenzofuran-2-yl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 170545609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).