12-(4-tert-butyl-2-pyridinyl)-10-[3-[1-(3,5-ditert-butylphenyl)-2H-[1]benzothiolo[2,3-d]imidazol-3-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole

C56H52N4OS2 — CID 176783055

About 12-(4-tert-butyl-2-pyridinyl)-10-[3-[1-(3,5-ditert-butylphenyl)-2H-[1]benzothiolo[2,3-d]imidazol-3-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole

12-(4-tert-butyl-2-pyridinyl)-10-[3-[1-(3,5-ditert-butylphenyl)-2H-[1]benzothiolo[2,3-d]imidazol-3-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 176783055) has the molecular formula C56H52N4OS2 and a molecular weight of 861.19 g/mol. Its IUPAC name is 12-(4-tert-butyl-2-pyridinyl)-10-[3-[1-(3,5-ditert-butylphenyl)-2H-[1]benzothiolo[2,3-d]imidazol-3-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

• Compound Name: 12-(4-tert-butyl-2-pyridinyl)-10-[3-[1-(3,5-ditert-butylphenyl)-2H-[1]benzothiolo[2,3-d]imidazol-3-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole
• PubChem CID: 176783055
• Molecular Formula: C56H52N4OS2
• Molecular Weight: 861.19 g/mol
• Exact Mass: 860.36
• IUPAC Name: 12-(4-tert-butyl-2-pyridinyl)-10-[3-[1-(3,5-ditert-butylphenyl)-2H-[1]benzothiolo[2,3-d]imidazol-3-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole
• SMILES: CC(C)(C)c1cc(N2CN(c3cccc(Oc4ccc5c6ccc7sc8ccccc8c7c6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3sc4ccccc4c32)cc(C(C)(C)C)c1
• InChI: InChI=1S/C56H52N4OS2/c1-54(2,3)34-25-26-57-49(30-34)60-45-32-40(21-22-41(45)42-23-24-48-50(51(42)60)43-17-10-12-19-46(43)62-48)61-39-16-14-15-37(31-39)59-33-58(52-44-18-11-13-20-47(44)63-53(52)59)38-28-35(55(4,5)6)27-36(29-38)56(7,8)9/h10-32H,33H2,1-9H3
• InChIKey: BHJBHODFTZZHBY-UHFFFAOYSA-N
• XLogP: 16.69
• TPSA: 33.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.19
LogP ≤ 5	16.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12-(4-tert-butyl-2-pyridinyl)-10-[3-[1-(3,5-ditert-butylphenyl)-2H-[1]benzothiolo[2,3-d]imidazol-3-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole?

The IUPAC name of 12-(4-tert-butyl-2-pyridinyl)-10-[3-[1-(3,5-ditert-butylphenyl)-2H-[1]benzothiolo[2,3-d]imidazol-3-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole (CID 176783055) is 12-(4-tert-butyl-2-pyridinyl)-10-[3-[1-(3,5-ditert-butylphenyl)-2H-[1]benzothiolo[2,3-d]imidazol-3-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole.

What is the SMILES notation for 12-(4-tert-butyl-2-pyridinyl)-10-[3-[1-(3,5-ditert-butylphenyl)-2H-[1]benzothiolo[2,3-d]imidazol-3-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole?

The canonical SMILES for 12-(4-tert-butyl-2-pyridinyl)-10-[3-[1-(3,5-ditert-butylphenyl)-2H-[1]benzothiolo[2,3-d]imidazol-3-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole is CC(C)(C)c1cc(N2CN(c3cccc(Oc4ccc5c6ccc7sc8ccccc8c7c6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3sc4ccccc4c32)cc(C(C)(C)C)c1.

What is the InChIKey of 12-(4-tert-butyl-2-pyridinyl)-10-[3-[1-(3,5-ditert-butylphenyl)-2H-[1]benzothiolo[2,3-d]imidazol-3-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole?

The InChIKey is BHJBHODFTZZHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52N4OS2/c1-54(2,3)34-25-26-57-49(30-34)60-45-32-40(21-22-41(45)42-23-24-48-50(51(42)60)43-17-10-12-19-46(43)62-48)61-39-16-14-15-37(31-39)59-33-58(52-44-18-11-13-20-47(44)63-53(52)59)38-28-35(55(4,5)6)27-36(29-38)56(7,8)9/h10-32H,33H2,1-9H3.

What are the key properties of 12-(4-tert-butyl-2-pyridinyl)-10-[3-[1-(3,5-ditert-butylphenyl)-2H-[1]benzothiolo[2,3-d]imidazol-3-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole?

12-(4-tert-butyl-2-pyridinyl)-10-[3-[1-(3,5-ditert-butylphenyl)-2H-[1]benzothiolo[2,3-d]imidazol-3-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 861.19 g/mol, XLogP of 16.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butyl-2-pyridinyl)-10-[3-[1-(3,5-ditert-butylphenyl)-2H-[1]benzothiolo[2,3-d]imidazol-3-yl]phenoxy]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 176783055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).