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

C40H36ClIN2O2 — CID 44669276

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

(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole iodide (PubChem CID 44669276) has the molecular formula C40H36ClIN2O2 and a molecular weight of 739.10 g/mol. Its IUPAC name is (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole iodide.

Molecular Properties

• Compound Name: (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole iodide
• PubChem CID: 44669276
• Molecular Formula: C40H36ClIN2O2
• Molecular Weight: 739.10 g/mol
• Exact Mass: 738.15
• IUPAC Name: (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole iodide
• SMILES: CCN1/C(=C/C=C2\CCCC(/C=C/c3oc4ccc(-c5ccccc5)cc4[n+]3CC)=C2Cl)Oc2ccc(-c3ccccc3)cc21.[I-]
• InChI: InChI=1S/C40H36ClN2O2.HI/c1-3-42-34-26-32(28-12-7-5-8-13-28)18-22-36(34)44-38(42)24-20-30-16-11-17-31(40(30)41)21-25-39-43(4-2)35-27-33(19-23-37(35)45-39)29-14-9-6-10-15-29;/h5-10,12-15,18-27H,3-4,11,16-17H2,1-2H3;1H/q+1;/p-1
• InChIKey: ICNWNJRDSLPHMC-UHFFFAOYSA-M
• XLogP: 7.45
• TPSA: 29.49 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.10
LogP ≤ 5	7.45
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 (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole iodide?

The IUPAC name of (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole iodide (CID 44669276) is (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole iodide.

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

The canonical SMILES for (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole iodide is CCN1/C(=C/C=C2\CCCC(/C=C/c3oc4ccc(-c5ccccc5)cc4[n+]3CC)=C2Cl)Oc2ccc(-c3ccccc3)cc21.[I-].

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

The InChIKey is ICNWNJRDSLPHMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H36ClN2O2.HI/c1-3-42-34-26-32(28-12-7-5-8-13-28)18-22-36(34)44-38(42)24-20-30-16-11-17-31(40(30)41)21-25-39-43(4-2)35-27-33(19-23-37(35)45-39)29-14-9-6-10-15-29;/h5-10,12-15,18-27H,3-4,11,16-17H2,1-2H3;1H/q+1;/p-1.

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

(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole iodide has a molecular weight of 739.10 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole iodide is sourced from PubChem (CID 44669276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).