2-[2-[1,3-bis(2,3,4,5,6-pentadeuteriophenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione

C36H22N4O2 — CID 160691061

About 2-[2-[1,3-bis(2,3,4,5,6-pentadeuteriophenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione

2-[2-[1,3-bis(2,3,4,5,6-pentadeuteriophenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 160691061) has the molecular formula C36H22N4O2 and a molecular weight of 552.66 g/mol. Its IUPAC name is 2-[2-[1,3-bis(2,3,4,5,6-pentadeuteriophenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[1,3-bis(2,3,4,5,6-pentadeuteriophenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 160691061
• Molecular Formula: C36H22N4O2
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.24
• IUPAC Name: 2-[2-[1,3-bis(2,3,4,5,6-pentadeuteriophenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: [2H]c1c([2H])c([2H])c(N2C(=CC=C3C(=O)c4cc5ccccc5cc4C3=O)N(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3nc4ccccc4nc32)c([2H])c1[2H]
• InChI: InChI=1S/C36H22N4O2/c41-33-27(34(42)29-22-24-12-8-7-11-23(24)21-28(29)33)19-20-32-39(25-13-3-1-4-14-25)35-36(40(32)26-15-5-2-6-16-26)38-31-18-10-9-17-30(31)37-35/h1-22H/i1D,2D,3D,4D,5D,6D,13D,14D,15D,16D
• InChIKey: QJHZLASHWKKWEZ-QKKUOBQKSA-N
• XLogP: 7.92
• TPSA: 66.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 2-[2-[1,3-bis(2,3,4,5,6-pentadeuteriophenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 2-[2-[1,3-bis(2,3,4,5,6-pentadeuteriophenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione (CID 160691061) is 2-[2-[1,3-bis(2,3,4,5,6-pentadeuteriophenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 2-[2-[1,3-bis(2,3,4,5,6-pentadeuteriophenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 2-[2-[1,3-bis(2,3,4,5,6-pentadeuteriophenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione is [2H]c1c([2H])c([2H])c(N2C(=CC=C3C(=O)c4cc5ccccc5cc4C3=O)N(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3nc4ccccc4nc32)c([2H])c1[2H].

What is the InChIKey of 2-[2-[1,3-bis(2,3,4,5,6-pentadeuteriophenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione?

The InChIKey is QJHZLASHWKKWEZ-QKKUOBQKSA-N. The full InChI is InChI=1S/C36H22N4O2/c41-33-27(34(42)29-22-24-12-8-7-11-23(24)21-28(29)33)19-20-32-39(25-13-3-1-4-14-25)35-36(40(32)26-15-5-2-6-16-26)38-31-18-10-9-17-30(31)37-35/h1-22H/i1D,2D,3D,4D,5D,6D,13D,14D,15D,16D.

What are the key properties of 2-[2-[1,3-bis(2,3,4,5,6-pentadeuteriophenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione?

2-[2-[1,3-bis(2,3,4,5,6-pentadeuteriophenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 552.66 g/mol, XLogP of 7.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1,3-bis(2,3,4,5,6-pentadeuteriophenyl)imidazo[4,5-b]quinoxalin-2-ylidene]ethylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 160691061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).