12-[6-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole

C49H25F6N3S2 — CID 146393850

About 12-[6-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole

12-[6-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 146393850) has the molecular formula C49H25F6N3S2 and a molecular weight of 833.88 g/mol. Its IUPAC name is 12-[6-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

• Compound Name: 12-[6-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole
• PubChem CID: 146393850
• Molecular Formula: C49H25F6N3S2
• Molecular Weight: 833.88 g/mol
• Exact Mass: 833.14
• IUPAC Name: 12-[6-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole
• SMILES: FC(F)(F)c1cc(-c2cc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)nc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)c2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C49H25F6N3S2/c50-48(51,52)28-21-26(22-29(25-28)49(53,54)55)27-23-42(57-36-13-5-1-9-30(36)32-17-19-40-44(46(32)57)34-11-3-7-15-38(34)59-40)56-43(24-27)58-37-14-6-2-10-31(37)33-18-20-41-45(47(33)58)35-12-4-8-16-39(35)60-41/h1-25H
• InChIKey: SVQAUOLVSBXPFO-UHFFFAOYSA-N
• XLogP: 15.72
• TPSA: 22.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.88
LogP ≤ 5	15.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[6-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole?

The IUPAC name of 12-[6-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole (CID 146393850) is 12-[6-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole.

What is the SMILES notation for 12-[6-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole?

The canonical SMILES for 12-[6-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole is FC(F)(F)c1cc(-c2cc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)nc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)c2)cc(C(F)(F)F)c1.

What is the InChIKey of 12-[6-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole?

The InChIKey is SVQAUOLVSBXPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H25F6N3S2/c50-48(51,52)28-21-26(22-29(25-28)49(53,54)55)27-23-42(57-36-13-5-1-9-30(36)32-17-19-40-44(46(32)57)34-11-3-7-15-38(34)59-40)56-43(24-27)58-37-14-6-2-10-31(37)33-18-20-41-45(47(33)58)35-12-4-8-16-39(35)60-41/h1-25H.

What are the key properties of 12-[6-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole?

12-[6-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 833.88 g/mol, XLogP of 15.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[6-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 146393850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).