6-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione

C43H25N3O2S — CID 138528055

About 6-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione

6-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione (PubChem CID 138528055) has the molecular formula C43H25N3O2S and a molecular weight of 647.76 g/mol. Its IUPAC name is 6-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione.

Molecular Properties

• Compound Name: 6-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione
• PubChem CID: 138528055
• Molecular Formula: C43H25N3O2S
• Molecular Weight: 647.76 g/mol
• Exact Mass: 647.17
• IUPAC Name: 6-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione
• SMILES: O=C1C(=Cc2cc3c(s2)-c2ccc(N(c4ccccc4)c4ccccc4)cc2C32c3ccccc3-c3ccccc32)C(=O)c2nccnc21
• InChI: InChI=1S/C43H25N3O2S/c47-40-33(41(48)39-38(40)44-21-22-45-39)24-29-25-37-42(49-29)32-20-19-28(46(26-11-3-1-4-12-26)27-13-5-2-6-14-27)23-36(32)43(37)34-17-9-7-15-30(34)31-16-8-10-18-35(31)43/h1-25H
• InChIKey: ACYIUXVHFAHDLE-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 63.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.76
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 6-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione?

The IUPAC name of 6-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione (CID 138528055) is 6-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione.

What is the SMILES notation for 6-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione?

The canonical SMILES for 6-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione is O=C1C(=Cc2cc3c(s2)-c2ccc(N(c4ccccc4)c4ccccc4)cc2C32c3ccccc3-c3ccccc32)C(=O)c2nccnc21.

What is the InChIKey of 6-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione?

The InChIKey is ACYIUXVHFAHDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3O2S/c47-40-33(41(48)39-38(40)44-21-22-45-39)24-29-25-37-42(49-29)32-20-19-28(46(26-11-3-1-4-12-26)27-13-5-2-6-14-27)23-36(32)43(37)34-17-9-7-15-30(34)31-16-8-10-18-35(31)43/h1-25H.

What are the key properties of 6-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione?

6-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione has a molecular weight of 647.76 g/mol, XLogP of 9.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione is sourced from PubChem (CID 138528055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).