2,2,2-trifluoro-1-[3-[2-methyl-5-(5-phenylpyrido[4,3-b]indol-8-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone

C40H24F6N2O2 — CID 130352890

About 2,2,2-trifluoro-1-[3-[2-methyl-5-(5-phenylpyrido[4,3-b]indol-8-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone

2,2,2-trifluoro-1-[3-[2-methyl-5-(5-phenylpyrido[4,3-b]indol-8-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone (PubChem CID 130352890) has the molecular formula C40H24F6N2O2 and a molecular weight of 678.63 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[2-methyl-5-(5-phenylpyrido[4,3-b]indol-8-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-1-[3-[2-methyl-5-(5-phenylpyrido[4,3-b]indol-8-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone
• PubChem CID: 130352890
• Molecular Formula: C40H24F6N2O2
• Molecular Weight: 678.63 g/mol
• Exact Mass: 678.17
• IUPAC Name: 2,2,2-trifluoro-1-[3-[2-methyl-5-(5-phenylpyrido[4,3-b]indol-8-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone
• SMILES: Cc1c(-c2cccc(C(=O)C(F)(F)F)c2)cc(-c2ccc3c(c2)c2cnccc2n3-c2ccccc2)cc1-c1cccc(C(=O)C(F)(F)F)c1
• InChI: InChI=1S/C40H24F6N2O2/c1-23-31(25-7-5-9-27(17-25)37(49)39(41,42)43)20-29(21-32(23)26-8-6-10-28(18-26)38(50)40(44,45)46)24-13-14-35-33(19-24)34-22-47-16-15-36(34)48(35)30-11-3-2-4-12-30/h2-22H,1H3
• InChIKey: JMNDSZDGXVTHAO-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 51.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.63
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-[2-methyl-5-(5-phenylpyrido[4,3-b]indol-8-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone?

The IUPAC name of 2,2,2-trifluoro-1-[3-[2-methyl-5-(5-phenylpyrido[4,3-b]indol-8-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone (CID 130352890) is 2,2,2-trifluoro-1-[3-[2-methyl-5-(5-phenylpyrido[4,3-b]indol-8-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone.

What is the SMILES notation for 2,2,2-trifluoro-1-[3-[2-methyl-5-(5-phenylpyrido[4,3-b]indol-8-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone?

The canonical SMILES for 2,2,2-trifluoro-1-[3-[2-methyl-5-(5-phenylpyrido[4,3-b]indol-8-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone is Cc1c(-c2cccc(C(=O)C(F)(F)F)c2)cc(-c2ccc3c(c2)c2cnccc2n3-c2ccccc2)cc1-c1cccc(C(=O)C(F)(F)F)c1.

What is the InChIKey of 2,2,2-trifluoro-1-[3-[2-methyl-5-(5-phenylpyrido[4,3-b]indol-8-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone?

The InChIKey is JMNDSZDGXVTHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24F6N2O2/c1-23-31(25-7-5-9-27(17-25)37(49)39(41,42)43)20-29(21-32(23)26-8-6-10-28(18-26)38(50)40(44,45)46)24-13-14-35-33(19-24)34-22-47-16-15-36(34)48(35)30-11-3-2-4-12-30/h2-22H,1H3.

What are the key properties of 2,2,2-trifluoro-1-[3-[2-methyl-5-(5-phenylpyrido[4,3-b]indol-8-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone?

2,2,2-trifluoro-1-[3-[2-methyl-5-(5-phenylpyrido[4,3-b]indol-8-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone has a molecular weight of 678.63 g/mol, XLogP of 10.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-1-[3-[2-methyl-5-(5-phenylpyrido[4,3-b]indol-8-yl)-3-[3-(2,2,2-trifluoroacetyl)phenyl]phenyl]phenyl]ethanone is sourced from PubChem (CID 130352890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).