3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-1-tert-butyl-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole

C93H106N4OS — CID 176641968

About 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-1-tert-butyl-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole

3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-1-tert-butyl-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole (PubChem CID 176641968) has the molecular formula C93H106N4OS and a molecular weight of 1327.96 g/mol. Its IUPAC name is 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-1-tert-butyl-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-1-tert-butyl-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 176641968
• Molecular Formula: C93H106N4OS
• Molecular Weight: 1327.96 g/mol
• Exact Mass: 1326.81
• IUPAC Name: 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-1-tert-butyl-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole
• SMILES: CC(C)c1cc(C(C)C)c(-c2cc(Oc3cc(C(C)(C)C)c4c5c6sc7ccccc7c6ccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(N3CN(c4c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cccc4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccccc43)c2)c(C(C)C)c1
• InChI: InChI=1S/C93H106N4OS/c1-55(2)58-46-74(56(3)4)83(75(47-58)57(5)6)61-44-67(51-68(45-61)98-69-52-76(93(22,23)24)84-80(53-69)97(82-50-62(38-39-94-82)88(7,8)9)79-37-36-73-72-30-25-28-35-81(72)99-87(73)85(79)84)95-54-96(78-34-27-26-33-77(78)95)86-70(59-40-63(89(10,11)12)48-64(41-59)90(13,14)15)31-29-32-71(86)60-42-65(91(16,17)18)49-66(43-60)92(19,20)21/h25-53,55-57H,54H2,1-24H3
• InChIKey: LLZGDDJRYZIEHW-UHFFFAOYSA-N
• XLogP: 27.74
• TPSA: 33.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1327.96
LogP ≤ 5	27.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-1-tert-butyl-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole?

The IUPAC name of 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-1-tert-butyl-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole (CID 176641968) is 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-1-tert-butyl-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole.

What is the SMILES notation for 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-1-tert-butyl-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole?

The canonical SMILES for 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-1-tert-butyl-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole is CC(C)c1cc(C(C)C)c(-c2cc(Oc3cc(C(C)(C)C)c4c5c6sc7ccccc7c6ccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)cc(N3CN(c4c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cccc4-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccccc43)c2)c(C(C)C)c1.

What is the InChIKey of 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-1-tert-butyl-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole?

The InChIKey is LLZGDDJRYZIEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H106N4OS/c1-55(2)58-46-74(56(3)4)83(75(47-58)57(5)6)61-44-67(51-68(45-61)98-69-52-76(93(22,23)24)84-80(53-69)97(82-50-62(38-39-94-82)88(7,8)9)79-37-36-73-72-30-25-28-35-81(72)99-87(73)85(79)84)95-54-96(78-34-27-26-33-77(78)95)86-70(59-40-63(89(10,11)12)48-64(41-59)90(13,14)15)31-29-32-71(86)60-42-65(91(16,17)18)49-66(43-60)92(19,20)21/h25-53,55-57H,54H2,1-24H3.

What are the key properties of 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-1-tert-butyl-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole?

3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-1-tert-butyl-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 1327.96 g/mol, XLogP of 27.74, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]-5-[2,4,6-tri(propan-2-yl)phenyl]phenoxy]-1-tert-butyl-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 176641968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).