(2E)-2-[(2E)-2-[2-chloro-3-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole iodide

C39H34ClIN2O2 — CID 173108900

About (2E)-2-[(2E)-2-[2-chloro-3-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole iodide

(2E)-2-[(2E)-2-[2-chloro-3-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole iodide (PubChem CID 173108900) has the molecular formula C39H34ClIN2O2 and a molecular weight of 725.07 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-chloro-3-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole iodide.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[2-chloro-3-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole iodide
• PubChem CID: 173108900
• Molecular Formula: C39H34ClIN2O2
• Molecular Weight: 725.07 g/mol
• Exact Mass: 724.14
• IUPAC Name: (2E)-2-[(2E)-2-[2-chloro-3-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole iodide
• SMILES: CCN1/C(=C\C=C2/CCC(C=Cc3oc4ccc(-c5ccccc5)cc4[n+]3CC)=C2Cl)Oc2ccc(-c3ccccc3)cc21.[I-]
• InChI: InChI=1S/C39H34ClN2O2.HI/c1-3-41-33-25-31(27-11-7-5-8-12-27)17-21-35(33)43-37(41)23-19-29-15-16-30(39(29)40)20-24-38-42(4-2)34-26-32(18-22-36(34)44-38)28-13-9-6-10-14-28;/h5-14,17-26H,3-4,15-16H2,1-2H3;1H/q+1;/p-1
• InChIKey: FVCRZFDYEXJJLI-UHFFFAOYSA-M
• XLogP: 7.06
• TPSA: 29.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.07
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[2-chloro-3-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole iodide?

The IUPAC name of (2E)-2-[(2E)-2-[2-chloro-3-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole iodide (CID 173108900) is (2E)-2-[(2E)-2-[2-chloro-3-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole iodide.

What is the SMILES notation for (2E)-2-[(2E)-2-[2-chloro-3-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole iodide?

The canonical SMILES for (2E)-2-[(2E)-2-[2-chloro-3-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole iodide is CCN1/C(=C\C=C2/CCC(C=Cc3oc4ccc(-c5ccccc5)cc4[n+]3CC)=C2Cl)Oc2ccc(-c3ccccc3)cc21.[I-].

What is the InChIKey of (2E)-2-[(2E)-2-[2-chloro-3-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole iodide?

The InChIKey is FVCRZFDYEXJJLI-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H34ClN2O2.HI/c1-3-41-33-25-31(27-11-7-5-8-12-27)17-21-35(33)43-37(41)23-19-29-15-16-30(39(29)40)20-24-38-42(4-2)34-26-32(18-22-36(34)44-38)28-13-9-6-10-14-28;/h5-14,17-26H,3-4,15-16H2,1-2H3;1H/q+1;/p-1.

What are the key properties of (2E)-2-[(2E)-2-[2-chloro-3-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole iodide?

(2E)-2-[(2E)-2-[2-chloro-3-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole iodide has a molecular weight of 725.07 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[2-chloro-3-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole iodide is sourced from PubChem (CID 173108900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).