12-(4-tert-butyl-2-pyridinyl)-10-[3-[3-(2,4-ditert-butyl-6-methylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole

C51H52N4OS — CID 176782184

About 12-(4-tert-butyl-2-pyridinyl)-10-[3-[3-(2,4-ditert-butyl-6-methylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole

12-(4-tert-butyl-2-pyridinyl)-10-[3-[3-(2,4-ditert-butyl-6-methylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 176782184) has the molecular formula C51H52N4OS and a molecular weight of 769.07 g/mol. Its IUPAC name is 12-(4-tert-butyl-2-pyridinyl)-10-[3-[3-(2,4-ditert-butyl-6-methylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

• Compound Name: 12-(4-tert-butyl-2-pyridinyl)-10-[3-[3-(2,4-ditert-butyl-6-methylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole
• PubChem CID: 176782184
• Molecular Formula: C51H52N4OS
• Molecular Weight: 769.07 g/mol
• Exact Mass: 768.39
• IUPAC Name: 12-(4-tert-butyl-2-pyridinyl)-10-[3-[3-(2,4-ditert-butyl-6-methylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole
• SMILES: Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1N1C=CN(c2cccc(Oc3ccc4c5ccc6sc7ccccc7c6c5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)C1
• InChI: InChI=1S/C51H52N4OS/c1-32-26-34(50(5,6)7)27-41(51(8,9)10)47(32)54-25-24-53(31-54)35-14-13-15-36(29-35)56-37-18-19-38-39-20-21-44-46(40-16-11-12-17-43(40)57-44)48(39)55(42(38)30-37)45-28-33(22-23-52-45)49(2,3)4/h11-30H,31H2,1-10H3
• InChIKey: KAGCPKFKZJBHMY-UHFFFAOYSA-N
• XLogP: 14.30
• TPSA: 33.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.07
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-(4-tert-butyl-2-pyridinyl)-10-[3-[3-(2,4-ditert-butyl-6-methylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole?

The IUPAC name of 12-(4-tert-butyl-2-pyridinyl)-10-[3-[3-(2,4-ditert-butyl-6-methylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole (CID 176782184) is 12-(4-tert-butyl-2-pyridinyl)-10-[3-[3-(2,4-ditert-butyl-6-methylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole.

What is the SMILES notation for 12-(4-tert-butyl-2-pyridinyl)-10-[3-[3-(2,4-ditert-butyl-6-methylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole?

The canonical SMILES for 12-(4-tert-butyl-2-pyridinyl)-10-[3-[3-(2,4-ditert-butyl-6-methylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole is Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1N1C=CN(c2cccc(Oc3ccc4c5ccc6sc7ccccc7c6c5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)C1.

What is the InChIKey of 12-(4-tert-butyl-2-pyridinyl)-10-[3-[3-(2,4-ditert-butyl-6-methylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole?

The InChIKey is KAGCPKFKZJBHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H52N4OS/c1-32-26-34(50(5,6)7)27-41(51(8,9)10)47(32)54-25-24-53(31-54)35-14-13-15-36(29-35)56-37-18-19-38-39-20-21-44-46(40-16-11-12-17-43(40)57-44)48(39)55(42(38)30-37)45-28-33(22-23-52-45)49(2,3)4/h11-30H,31H2,1-10H3.

What are the key properties of 12-(4-tert-butyl-2-pyridinyl)-10-[3-[3-(2,4-ditert-butyl-6-methylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole?

12-(4-tert-butyl-2-pyridinyl)-10-[3-[3-(2,4-ditert-butyl-6-methylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 769.07 g/mol, XLogP of 14.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butyl-2-pyridinyl)-10-[3-[3-(2,4-ditert-butyl-6-methylphenyl)-2H-imidazol-1-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 176782184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).