2-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-[5-[5-[5-[3-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione

C50H47N2O4S3+ — CID 101252326

About 2-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-[5-[5-[5-[3-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione

2-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-[5-[5-[5-[3-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione (PubChem CID 101252326) has the molecular formula C50H47N2O4S3+ and a molecular weight of 836.14 g/mol. Its IUPAC name is 2-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-[5-[5-[5-[3-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione.

Molecular Properties

• Compound Name: 2-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-[5-[5-[5-[3-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione
• PubChem CID: 101252326
• Molecular Formula: C50H47N2O4S3+
• Molecular Weight: 836.14 g/mol
• Exact Mass: 835.27
• IUPAC Name: 2-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-[5-[5-[5-[3-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione
• SMILES: CCCCN1C(=CC2=C(O)C(=c3ccc(=c4ccc(=c5ccc(=c6c(=O)c(=CC7=[N+](CCCC)c8ccccc8C7(C)C)c6=O)s5)s4)s3)C2=O)C(C)(C)c2ccccc21
• InChI: InChI=1S/C50H46N2O4S3/c1-7-9-25-51-33-17-13-11-15-31(33)49(3,4)41(51)27-29-45(53)43(46(29)54)39-23-21-37(58-39)35-19-20-36(57-35)38-22-24-40(59-38)44-47(55)30(48(44)56)28-42-50(5,6)32-16-12-14-18-34(32)52(42)26-10-8-2/h11-24,27-28H,7-10,25-26H2,1-6H3/p+1/b29-27-,37-35?,38-36?,42-28?,43-39-
• InChIKey: IKHFXSXPBPMSGR-HMIWAMOGSA-O
• XLogP: 9.01
• TPSA: 77.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.14
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-[5-[5-[5-[3-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione?

The IUPAC name of 2-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-[5-[5-[5-[3-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione (CID 101252326) is 2-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-[5-[5-[5-[3-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione.

What is the SMILES notation for 2-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-[5-[5-[5-[3-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione?

The canonical SMILES for 2-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-[5-[5-[5-[3-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione is CCCCN1C(=CC2=C(O)C(=c3ccc(=c4ccc(=c5ccc(=c6c(=O)c(=CC7=[N+](CCCC)c8ccccc8C7(C)C)c6=O)s5)s4)s3)C2=O)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-[5-[5-[5-[3-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione?

The InChIKey is IKHFXSXPBPMSGR-HMIWAMOGSA-O. The full InChI is InChI=1S/C50H46N2O4S3/c1-7-9-25-51-33-17-13-11-15-31(33)49(3,4)41(51)27-29-45(53)43(46(29)54)39-23-21-37(58-39)35-19-20-36(57-35)38-22-24-40(59-38)44-47(55)30(48(44)56)28-42-50(5,6)32-16-12-14-18-34(32)52(42)26-10-8-2/h11-24,27-28H,7-10,25-26H2,1-6H3/p+1/b29-27-,37-35?,38-36?,42-28?,43-39-.

What are the key properties of 2-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-[5-[5-[5-[3-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione?

2-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-[5-[5-[5-[3-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione has a molecular weight of 836.14 g/mol, XLogP of 9.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-4-[5-[5-[5-[3-[(1-butyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]thiophen-2-ylidene]cyclobutane-1,3-dione is sourced from PubChem (CID 101252326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).