3-ethyl-2-[[7-[(3-ethyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-phenyl-1,3-benzothiazole

C42H39N2S2+ — CID 74075189

About 3-ethyl-2-[[7-[(3-ethyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-phenyl-1,3-benzothiazole

3-ethyl-2-[[7-[(3-ethyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-phenyl-1,3-benzothiazole (PubChem CID 74075189) has the molecular formula C42H39N2S2+ and a molecular weight of 635.92 g/mol. Its IUPAC name is 3-ethyl-2-[[7-[(3-ethyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-phenyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 3-ethyl-2-[[7-[(3-ethyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-phenyl-1,3-benzothiazole
• PubChem CID: 74075189
• Molecular Formula: C42H39N2S2+
• Molecular Weight: 635.92 g/mol
• Exact Mass: 635.25
• IUPAC Name: 3-ethyl-2-[[7-[(3-ethyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-phenyl-1,3-benzothiazole
• SMILES: CCN1C(=CC2=CC3=CC(=Cc4sc5ccc(-c6ccccc6)cc5[n+]4CC)CCC3CC2)Sc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C42H39N2S2/c1-3-43-37-27-34(31-11-7-5-8-12-31)19-21-39(37)45-41(43)25-29-15-17-33-18-16-30(24-36(33)23-29)26-42-44(4-2)38-28-35(20-22-40(38)46-42)32-13-9-6-10-14-32/h5-14,19-28,33H,3-4,15-18H2,1-2H3/q+1
• InChIKey: GTWOCUWQRHOFFV-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.92
LogP ≤ 5	11.46
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 3-ethyl-2-[[7-[(3-ethyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-phenyl-1,3-benzothiazole?

The IUPAC name of 3-ethyl-2-[[7-[(3-ethyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-phenyl-1,3-benzothiazole (CID 74075189) is 3-ethyl-2-[[7-[(3-ethyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-phenyl-1,3-benzothiazole.

What is the SMILES notation for 3-ethyl-2-[[7-[(3-ethyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-phenyl-1,3-benzothiazole?

The canonical SMILES for 3-ethyl-2-[[7-[(3-ethyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-phenyl-1,3-benzothiazole is CCN1C(=CC2=CC3=CC(=Cc4sc5ccc(-c6ccccc6)cc5[n+]4CC)CCC3CC2)Sc2ccc(-c3ccccc3)cc21.

What is the InChIKey of 3-ethyl-2-[[7-[(3-ethyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-phenyl-1,3-benzothiazole?

The InChIKey is GTWOCUWQRHOFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N2S2/c1-3-43-37-27-34(31-11-7-5-8-12-31)19-21-39(37)45-41(43)25-29-15-17-33-18-16-30(24-36(33)23-29)26-42-44(4-2)38-28-35(20-22-40(38)46-42)32-13-9-6-10-14-32/h5-14,19-28,33H,3-4,15-18H2,1-2H3/q+1.

What are the key properties of 3-ethyl-2-[[7-[(3-ethyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-phenyl-1,3-benzothiazole?

3-ethyl-2-[[7-[(3-ethyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-phenyl-1,3-benzothiazole has a molecular weight of 635.92 g/mol, XLogP of 11.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[[7-[(3-ethyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-5-phenyl-1,3-benzothiazole is sourced from PubChem (CID 74075189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).