3-[3-[(3-butyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-1-[3-[3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-oxonaphthalen-1-ylidene]naphthalen-2-one

C52H42N2O6S2+2 — CID 136778056

About 3-[3-[(3-butyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-1-[3-[3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-oxonaphthalen-1-ylidene]naphthalen-2-one

3-[3-[(3-butyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-1-[3-[3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-oxonaphthalen-1-ylidene]naphthalen-2-one (PubChem CID 136778056) has the molecular formula C52H42N2O6S2+2 and a molecular weight of 855.05 g/mol. Its IUPAC name is 3-[3-[(3-butyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-1-[3-[3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-oxonaphthalen-1-ylidene]naphthalen-2-one.

Molecular Properties

• Compound Name: 3-[3-[(3-butyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-1-[3-[3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-oxonaphthalen-1-ylidene]naphthalen-2-one
• PubChem CID: 136778056
• Molecular Formula: C52H42N2O6S2+2
• Molecular Weight: 855.05 g/mol
• Exact Mass: 854.25
• IUPAC Name: 3-[3-[(3-butyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-1-[3-[3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-oxonaphthalen-1-ylidene]naphthalen-2-one
• SMILES: CCCC[n+]1c(C=C2C(=O)C(C3=Cc4ccccc4C(=C4C(=O)C(C5=C(O)C(C=C6Sc7ccccc7[NH+]6CCCC)=C5O)=Cc5ccccc54)C3=O)=C2O)sc2ccccc21
• InChI: InChI=1S/C52H40N2O6S2/c1-3-5-23-53-37-19-11-13-21-39(37)61-41(53)27-35-49(57)45(50(35)58)33-25-29-15-7-9-17-31(29)43(47(33)55)44-32-18-10-8-16-30(32)26-34(48(44)56)46-51(59)36(52(46)60)28-42-54(24-6-4-2)38-20-12-14-22-40(38)62-42/h7-22,25-28H,3-6,23-24H2,1-2H3,(H2,57,58,59,60)/p+2
• InChIKey: LJRGAPLXQPKOFP-UHFFFAOYSA-P
• XLogP: 9.91
• TPSA: 120.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.05
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-butyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-1-[3-[3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-oxonaphthalen-1-ylidene]naphthalen-2-one?

The IUPAC name of 3-[3-[(3-butyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-1-[3-[3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-oxonaphthalen-1-ylidene]naphthalen-2-one (CID 136778056) is 3-[3-[(3-butyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-1-[3-[3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-oxonaphthalen-1-ylidene]naphthalen-2-one.

What is the SMILES notation for 3-[3-[(3-butyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-1-[3-[3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-oxonaphthalen-1-ylidene]naphthalen-2-one?

The canonical SMILES for 3-[3-[(3-butyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-1-[3-[3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-oxonaphthalen-1-ylidene]naphthalen-2-one is CCCC[n+]1c(C=C2C(=O)C(C3=Cc4ccccc4C(=C4C(=O)C(C5=C(O)C(C=C6Sc7ccccc7[NH+]6CCCC)=C5O)=Cc5ccccc54)C3=O)=C2O)sc2ccccc21.

What is the InChIKey of 3-[3-[(3-butyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-1-[3-[3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-oxonaphthalen-1-ylidene]naphthalen-2-one?

The InChIKey is LJRGAPLXQPKOFP-UHFFFAOYSA-P. The full InChI is InChI=1S/C52H40N2O6S2/c1-3-5-23-53-37-19-11-13-21-39(37)61-41(53)27-35-49(57)45(50(35)58)33-25-29-15-7-9-17-31(29)43(47(33)55)44-32-18-10-8-16-30(32)26-34(48(44)56)46-51(59)36(52(46)60)28-42-54(24-6-4-2)38-20-12-14-22-40(38)62-42/h7-22,25-28H,3-6,23-24H2,1-2H3,(H2,57,58,59,60)/p+2.

What are the key properties of 3-[3-[(3-butyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-1-[3-[3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-oxonaphthalen-1-ylidene]naphthalen-2-one?

3-[3-[(3-butyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-1-[3-[3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-oxonaphthalen-1-ylidene]naphthalen-2-one has a molecular weight of 855.05 g/mol, XLogP of 9.91, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(3-butyl-3H-1,3-benzothiazol-3-ium-2-ylidene)methyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-1-[3-[3-[(3-butyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-2-oxonaphthalen-1-ylidene]naphthalen-2-one is sourced from PubChem (CID 136778056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).