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

C41H38ClN2O2+ — CID 44669303

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

(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole (PubChem CID 44669303) has the molecular formula C41H38ClN2O2+ and a molecular weight of 626.22 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]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole.

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]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole
• PubChem CID: 44669303
• Molecular Formula: C41H38ClN2O2+
• Molecular Weight: 626.22 g/mol
• Exact Mass: 625.26
• IUPAC Name: (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole
• SMILES: CCN1/C(=C/C=C2\CC(C)CC(/C=C/c3oc4ccc(-c5ccccc5)cc4[n+]3CC)=C2Cl)Oc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C41H38ClN2O2/c1-4-43-35-26-31(29-12-8-6-9-13-29)16-20-37(35)45-39(43)22-18-33-24-28(3)25-34(41(33)42)19-23-40-44(5-2)36-27-32(17-21-38(36)46-40)30-14-10-7-11-15-30/h6-23,26-28H,4-5,24-25H2,1-3H3/q+1
• InChIKey: KUPZHIYKXDRUHI-UHFFFAOYSA-N
• XLogP: 10.70
• 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	626.22
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole?

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]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole (CID 44669303) is (2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole.

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]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole?

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]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole is CCN1/C(=C/C=C2\CC(C)CC(/C=C/c3oc4ccc(-c5ccccc5)cc4[n+]3CC)=C2Cl)Oc2ccc(-c3ccccc3)cc21.

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]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole?

The InChIKey is KUPZHIYKXDRUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38ClN2O2/c1-4-43-35-26-31(29-12-8-6-9-13-29)16-20-37(35)45-39(43)22-18-33-24-28(3)25-34(41(33)42)19-23-40-44(5-2)36-27-32(17-21-38(36)46-40)30-14-10-7-11-15-30/h6-23,26-28H,4-5,24-25H2,1-3H3/q+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]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole?

(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole has a molecular weight of 626.22 g/mol, XLogP of 10.70, 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]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole is sourced from PubChem (CID 44669303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).