12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole

C49H28F3N3S2 — CID 146393959

About 12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole

12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 146393959) has the molecular formula C49H28F3N3S2 and a molecular weight of 779.91 g/mol. Its IUPAC name is 12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 146393959
• Molecular Formula: C49H28F3N3S2
• Molecular Weight: 779.91 g/mol
• Exact Mass: 779.17
• IUPAC Name: 12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole
• SMILES: Cc1cc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)ncc2-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc(C(F)(F)F)c1
• InChI: InChI=1S/C49H28F3N3S2/c1-27-22-28(24-29(23-27)49(50,51)52)38-25-44(55-40-15-7-3-11-31(40)35-19-21-37-33-13-5-9-17-43(33)57-48(37)46(35)55)53-26-41(38)54-39-14-6-2-10-30(39)34-18-20-36-32-12-4-8-16-42(32)56-47(36)45(34)54/h2-26H,1H3
• InChIKey: XIHLZJWPCSTKKJ-UHFFFAOYSA-N
• XLogP: 15.01
• TPSA: 22.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.91
LogP ≤ 5	15.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole?

The IUPAC name of 12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole (CID 146393959) is 12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole.

What is the SMILES notation for 12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole?

The canonical SMILES for 12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole is Cc1cc(-c2cc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)ncc2-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc(C(F)(F)F)c1.

What is the InChIKey of 12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole?

The InChIKey is XIHLZJWPCSTKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28F3N3S2/c1-27-22-28(24-29(23-27)49(50,51)52)38-25-44(55-40-15-7-3-11-31(40)35-19-21-37-33-13-5-9-17-43(33)57-48(37)46(35)55)53-26-41(38)54-39-14-6-2-10-30(39)34-18-20-36-32-12-4-8-16-42(32)56-47(36)45(34)54/h2-26H,1H3.

What are the key properties of 12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole?

12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 779.91 g/mol, XLogP of 15.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 146393959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).