3-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-1-(2,4,6-trimethylphenyl)-2H-[1]benzofuro[2,3-d]imidazole

C51H42N4O2S — CID 176783118

About 3-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-1-(2,4,6-trimethylphenyl)-2H-[1]benzofuro[2,3-d]imidazole

3-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-1-(2,4,6-trimethylphenyl)-2H-[1]benzofuro[2,3-d]imidazole (PubChem CID 176783118) has the molecular formula C51H42N4O2S and a molecular weight of 774.99 g/mol. Its IUPAC name is 3-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-1-(2,4,6-trimethylphenyl)-2H-[1]benzofuro[2,3-d]imidazole.

Molecular Properties

• Compound Name: 3-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-1-(2,4,6-trimethylphenyl)-2H-[1]benzofuro[2,3-d]imidazole
• PubChem CID: 176783118
• Molecular Formula: C51H42N4O2S
• Molecular Weight: 774.99 g/mol
• Exact Mass: 774.30
• IUPAC Name: 3-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-1-(2,4,6-trimethylphenyl)-2H-[1]benzofuro[2,3-d]imidazole
• SMILES: Cc1cc(C)c(N2CN(c3cccc(Oc4ccc5c6ccc7sc8ccccc8c7c6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3oc4ccccc4c32)c(C)c1
• InChI: InChI=1S/C51H42N4O2S/c1-30-24-31(2)47(32(3)25-30)54-29-53(50-49(54)39-14-7-9-16-42(39)57-50)34-12-11-13-35(27-34)56-36-18-19-37-38-20-21-44-46(40-15-8-10-17-43(40)58-44)48(38)55(41(37)28-36)45-26-33(22-23-52-45)51(4,5)6/h7-28H,29H2,1-6H3
• InChIKey: RFQSKDHZTXUALH-UHFFFAOYSA-N
• XLogP: 14.56
• TPSA: 46.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.99
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-1-(2,4,6-trimethylphenyl)-2H-[1]benzofuro[2,3-d]imidazole?

The IUPAC name of 3-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-1-(2,4,6-trimethylphenyl)-2H-[1]benzofuro[2,3-d]imidazole (CID 176783118) is 3-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-1-(2,4,6-trimethylphenyl)-2H-[1]benzofuro[2,3-d]imidazole.

What is the SMILES notation for 3-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-1-(2,4,6-trimethylphenyl)-2H-[1]benzofuro[2,3-d]imidazole?

The canonical SMILES for 3-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-1-(2,4,6-trimethylphenyl)-2H-[1]benzofuro[2,3-d]imidazole is Cc1cc(C)c(N2CN(c3cccc(Oc4ccc5c6ccc7sc8ccccc8c7c6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3oc4ccccc4c32)c(C)c1.

What is the InChIKey of 3-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-1-(2,4,6-trimethylphenyl)-2H-[1]benzofuro[2,3-d]imidazole?

The InChIKey is RFQSKDHZTXUALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N4O2S/c1-30-24-31(2)47(32(3)25-30)54-29-53(50-49(54)39-14-7-9-16-42(39)57-50)34-12-11-13-35(27-34)56-36-18-19-37-38-20-21-44-46(40-15-8-10-17-43(40)58-44)48(38)55(41(37)28-36)45-26-33(22-23-52-45)51(4,5)6/h7-28H,29H2,1-6H3.

What are the key properties of 3-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-1-(2,4,6-trimethylphenyl)-2H-[1]benzofuro[2,3-d]imidazole?

3-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-1-(2,4,6-trimethylphenyl)-2H-[1]benzofuro[2,3-d]imidazole has a molecular weight of 774.99 g/mol, XLogP of 14.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[12-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-a]carbazol-10-yl]oxy]phenyl]-1-(2,4,6-trimethylphenyl)-2H-[1]benzofuro[2,3-d]imidazole is sourced from PubChem (CID 176783118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).