4,7-difluoro-2-[[6'-methyl-9'-(2,4,6-trimethylphenyl)spiro[fluorene-9,4'-thieno[2,3-b]quinoline]-2'-yl]methylidene]indene-1,3-dione

C43H29F2NO2S — CID 159283355

About 4,7-difluoro-2-[[6'-methyl-9'-(2,4,6-trimethylphenyl)spiro[fluorene-9,4'-thieno[2,3-b]quinoline]-2'-yl]methylidene]indene-1,3-dione

4,7-difluoro-2-[[6'-methyl-9'-(2,4,6-trimethylphenyl)spiro[fluorene-9,4'-thieno[2,3-b]quinoline]-2'-yl]methylidene]indene-1,3-dione (PubChem CID 159283355) has the molecular formula C43H29F2NO2S and a molecular weight of 661.77 g/mol. Its IUPAC name is 4,7-difluoro-2-[[6'-methyl-9'-(2,4,6-trimethylphenyl)spiro[fluorene-9,4'-thieno[2,3-b]quinoline]-2'-yl]methylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 4,7-difluoro-2-[[6'-methyl-9'-(2,4,6-trimethylphenyl)spiro[fluorene-9,4'-thieno[2,3-b]quinoline]-2'-yl]methylidene]indene-1,3-dione
• PubChem CID: 159283355
• Molecular Formula: C43H29F2NO2S
• Molecular Weight: 661.77 g/mol
• Exact Mass: 661.19
• IUPAC Name: 4,7-difluoro-2-[[6'-methyl-9'-(2,4,6-trimethylphenyl)spiro[fluorene-9,4'-thieno[2,3-b]quinoline]-2'-yl]methylidene]indene-1,3-dione
• SMILES: Cc1cc(C)c(N2c3ccc(C)cc3C3(c4ccccc4-c4ccccc43)c3cc(C=C4C(=O)c5c(F)ccc(F)c5C4=O)sc32)c(C)c1
• InChI: InChI=1S/C43H29F2NO2S/c1-22-13-16-36-32(19-22)43(30-11-7-5-9-27(30)28-10-6-8-12-31(28)43)33-21-26(49-42(33)46(36)39-24(3)17-23(2)18-25(39)4)20-29-40(47)37-34(44)14-15-35(45)38(37)41(29)48/h5-21H,1-4H3
• InChIKey: ZOLKWOUDBQZERO-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 37.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.77
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,7-difluoro-2-[[6'-methyl-9'-(2,4,6-trimethylphenyl)spiro[fluorene-9,4'-thieno[2,3-b]quinoline]-2'-yl]methylidene]indene-1,3-dione?

The IUPAC name of 4,7-difluoro-2-[[6'-methyl-9'-(2,4,6-trimethylphenyl)spiro[fluorene-9,4'-thieno[2,3-b]quinoline]-2'-yl]methylidene]indene-1,3-dione (CID 159283355) is 4,7-difluoro-2-[[6'-methyl-9'-(2,4,6-trimethylphenyl)spiro[fluorene-9,4'-thieno[2,3-b]quinoline]-2'-yl]methylidene]indene-1,3-dione.

What is the SMILES notation for 4,7-difluoro-2-[[6'-methyl-9'-(2,4,6-trimethylphenyl)spiro[fluorene-9,4'-thieno[2,3-b]quinoline]-2'-yl]methylidene]indene-1,3-dione?

The canonical SMILES for 4,7-difluoro-2-[[6'-methyl-9'-(2,4,6-trimethylphenyl)spiro[fluorene-9,4'-thieno[2,3-b]quinoline]-2'-yl]methylidene]indene-1,3-dione is Cc1cc(C)c(N2c3ccc(C)cc3C3(c4ccccc4-c4ccccc43)c3cc(C=C4C(=O)c5c(F)ccc(F)c5C4=O)sc32)c(C)c1.

What is the InChIKey of 4,7-difluoro-2-[[6'-methyl-9'-(2,4,6-trimethylphenyl)spiro[fluorene-9,4'-thieno[2,3-b]quinoline]-2'-yl]methylidene]indene-1,3-dione?

The InChIKey is ZOLKWOUDBQZERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29F2NO2S/c1-22-13-16-36-32(19-22)43(30-11-7-5-9-27(30)28-10-6-8-12-31(28)43)33-21-26(49-42(33)46(36)39-24(3)17-23(2)18-25(39)4)20-29-40(47)37-34(44)14-15-35(45)38(37)41(29)48/h5-21H,1-4H3.

What are the key properties of 4,7-difluoro-2-[[6'-methyl-9'-(2,4,6-trimethylphenyl)spiro[fluorene-9,4'-thieno[2,3-b]quinoline]-2'-yl]methylidene]indene-1,3-dione?

4,7-difluoro-2-[[6'-methyl-9'-(2,4,6-trimethylphenyl)spiro[fluorene-9,4'-thieno[2,3-b]quinoline]-2'-yl]methylidene]indene-1,3-dione has a molecular weight of 661.77 g/mol, XLogP of 10.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-difluoro-2-[[6'-methyl-9'-(2,4,6-trimethylphenyl)spiro[fluorene-9,4'-thieno[2,3-b]quinoline]-2'-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 159283355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).