6,7-dibromo-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione

C30H15Br2N3O3 — CID 168736334

About 6,7-dibromo-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione

6,7-dibromo-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168736334) has the molecular formula C30H15Br2N3O3 and a molecular weight of 625.28 g/mol. Its IUPAC name is 6,7-dibromo-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

• Compound Name: 6,7-dibromo-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
• PubChem CID: 168736334
• Molecular Formula: C30H15Br2N3O3
• Molecular Weight: 625.28 g/mol
• Exact Mass: 622.95
• IUPAC Name: 6,7-dibromo-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
• SMILES: O=C1C(=Cc2nc3oc(-c4ccccc4)nc3n2-c2ccccc2)C(=O)c2cc3cc(Br)c(Br)cc3cc21
• InChI: InChI=1S/C30H15Br2N3O3/c31-23-13-17-11-20-21(12-18(17)14-24(23)32)27(37)22(26(20)36)15-25-33-30-28(35(25)19-9-5-2-6-10-19)34-29(38-30)16-7-3-1-4-8-16/h1-15H
• InChIKey: FJAVOELDANEQCX-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 77.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.28
LogP ≤ 5	7.82
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 6,7-dibromo-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?

The IUPAC name of 6,7-dibromo-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168736334) is 6,7-dibromo-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione.

What is the SMILES notation for 6,7-dibromo-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?

The canonical SMILES for 6,7-dibromo-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is O=C1C(=Cc2nc3oc(-c4ccccc4)nc3n2-c2ccccc2)C(=O)c2cc3cc(Br)c(Br)cc3cc21.

What is the InChIKey of 6,7-dibromo-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?

The InChIKey is FJAVOELDANEQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H15Br2N3O3/c31-23-13-17-11-20-21(12-18(17)14-24(23)32)27(37)22(26(20)36)15-25-33-30-28(35(25)19-9-5-2-6-10-19)34-29(38-30)16-7-3-1-4-8-16/h1-15H.

What are the key properties of 6,7-dibromo-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione?

6,7-dibromo-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 625.28 g/mol, XLogP of 7.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dibromo-2-[(2,4-diphenylimidazo[4,5-d][1,3]oxazol-5-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168736334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).