(4E)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,11'-indeno[1,2-b]quinoxaline]-4-yl-4-spiro[1H-perimidine-2,11'-indeno[1,2-b]quinoxaline]-4-ylidenecyclobut-2-en-1-one

C54H30N8O2 — CID 139493324

About (4E)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,11'-indeno[1,2-b]quinoxaline]-4-yl-4-spiro[1H-perimidine-2,11'-indeno[1,2-b]quinoxaline]-4-ylidenecyclobut-2-en-1-one

(4E)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,11'-indeno[1,2-b]quinoxaline]-4-yl-4-spiro[1H-perimidine-2,11'-indeno[1,2-b]quinoxaline]-4-ylidenecyclobut-2-en-1-one (PubChem CID 139493324) has the molecular formula C54H30N8O2 and a molecular weight of 822.89 g/mol. Its IUPAC name is (4E)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,11'-indeno[1,2-b]quinoxaline]-4-yl-4-spiro[1H-perimidine-2,11'-indeno[1,2-b]quinoxaline]-4-ylidenecyclobut-2-en-1-one.

Molecular Properties

• Compound Name: (4E)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,11'-indeno[1,2-b]quinoxaline]-4-yl-4-spiro[1H-perimidine-2,11'-indeno[1,2-b]quinoxaline]-4-ylidenecyclobut-2-en-1-one
• PubChem CID: 139493324
• Molecular Formula: C54H30N8O2
• Molecular Weight: 822.89 g/mol
• Exact Mass: 822.25
• IUPAC Name: (4E)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,11'-indeno[1,2-b]quinoxaline]-4-yl-4-spiro[1H-perimidine-2,11'-indeno[1,2-b]quinoxaline]-4-ylidenecyclobut-2-en-1-one
• SMILES: O=C1C(c2ccc3cccc4c3c2NC2(N4)c3ccccc3-c3nc4ccccc4nc32)=C(O)/C1=c1/ccc2cccc3c2c1=NC1(N3)c2ccccc2-c2nc3ccccc3nc21
• InChI: InChI=1S/C54H30N8O2/c63-49-43(31-25-23-27-11-9-21-39-41(27)45(31)61-53(59-39)33-15-3-1-13-29(33)47-51(53)57-37-19-7-5-17-35(37)55-47)50(64)44(49)32-26-24-28-12-10-22-40-42(28)46(32)62-54(60-40)34-16-4-2-14-30(34)48-52(54)58-38-20-8-6-18-36(38)56-48/h1-26,59-61,63H/b44-32+
• InChIKey: JEOVXWZRLMJAKO-CMXZEOLJSA-N
• XLogP: 9.23
• TPSA: 137.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.89
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,11'-indeno[1,2-b]quinoxaline]-4-yl-4-spiro[1H-perimidine-2,11'-indeno[1,2-b]quinoxaline]-4-ylidenecyclobut-2-en-1-one?

The IUPAC name of (4E)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,11'-indeno[1,2-b]quinoxaline]-4-yl-4-spiro[1H-perimidine-2,11'-indeno[1,2-b]quinoxaline]-4-ylidenecyclobut-2-en-1-one (CID 139493324) is (4E)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,11'-indeno[1,2-b]quinoxaline]-4-yl-4-spiro[1H-perimidine-2,11'-indeno[1,2-b]quinoxaline]-4-ylidenecyclobut-2-en-1-one.

What is the SMILES notation for (4E)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,11'-indeno[1,2-b]quinoxaline]-4-yl-4-spiro[1H-perimidine-2,11'-indeno[1,2-b]quinoxaline]-4-ylidenecyclobut-2-en-1-one?

The canonical SMILES for (4E)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,11'-indeno[1,2-b]quinoxaline]-4-yl-4-spiro[1H-perimidine-2,11'-indeno[1,2-b]quinoxaline]-4-ylidenecyclobut-2-en-1-one is O=C1C(c2ccc3cccc4c3c2NC2(N4)c3ccccc3-c3nc4ccccc4nc32)=C(O)/C1=c1/ccc2cccc3c2c1=NC1(N3)c2ccccc2-c2nc3ccccc3nc21.

What is the InChIKey of (4E)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,11'-indeno[1,2-b]quinoxaline]-4-yl-4-spiro[1H-perimidine-2,11'-indeno[1,2-b]quinoxaline]-4-ylidenecyclobut-2-en-1-one?

The InChIKey is JEOVXWZRLMJAKO-CMXZEOLJSA-N. The full InChI is InChI=1S/C54H30N8O2/c63-49-43(31-25-23-27-11-9-21-39-41(27)45(31)61-53(59-39)33-15-3-1-13-29(33)47-51(53)57-37-19-7-5-17-35(37)55-47)50(64)44(49)32-26-24-28-12-10-22-40-42(28)46(32)62-54(60-40)34-16-4-2-14-30(34)48-52(54)58-38-20-8-6-18-36(38)56-48/h1-26,59-61,63H/b44-32+.

What are the key properties of (4E)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,11'-indeno[1,2-b]quinoxaline]-4-yl-4-spiro[1H-perimidine-2,11'-indeno[1,2-b]quinoxaline]-4-ylidenecyclobut-2-en-1-one?

(4E)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,11'-indeno[1,2-b]quinoxaline]-4-yl-4-spiro[1H-perimidine-2,11'-indeno[1,2-b]quinoxaline]-4-ylidenecyclobut-2-en-1-one has a molecular weight of 822.89 g/mol, XLogP of 9.23, 1 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-3-hydroxy-2-spiro[1,3-dihydroperimidine-2,11'-indeno[1,2-b]quinoxaline]-4-yl-4-spiro[1H-perimidine-2,11'-indeno[1,2-b]quinoxaline]-4-ylidenecyclobut-2-en-1-one is sourced from PubChem (CID 139493324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).