4-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-octylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

C44H48N2O2 — CID 171140310

About 4-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-octylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

4-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-octylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 171140310) has the molecular formula C44H48N2O2 and a molecular weight of 636.88 g/mol. Its IUPAC name is 4-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-octylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: 4-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-octylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
• PubChem CID: 171140310
• Molecular Formula: C44H48N2O2
• Molecular Weight: 636.88 g/mol
• Exact Mass: 636.37
• IUPAC Name: 4-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-octylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
• SMILES: CCCCCCCCn1c(=CC2=C([O-])C(=CC3=[N+](CCCCCCCC)c4cccc5cccc3c45)C2=O)c2cccc3cccc1c32
• InChI: InChI=1S/C44H48N2O2/c1-3-5-7-9-11-13-27-45-37-25-17-21-31-19-15-23-33(41(31)37)39(45)29-35-43(47)36(44(35)48)30-40-34-24-16-20-32-22-18-26-38(42(32)34)46(40)28-14-12-10-8-6-4-2/h15-26,29-30H,3-14,27-28H2,1-2H3
• InChIKey: HEIJDLYTCJWDTB-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 48.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.88
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-octylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?

The IUPAC name of 4-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-octylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 171140310) is 4-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-octylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

What is the SMILES notation for 4-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-octylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?

The canonical SMILES for 4-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-octylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is CCCCCCCCn1c(=CC2=C([O-])C(=CC3=[N+](CCCCCCCC)c4cccc5cccc3c45)C2=O)c2cccc3cccc1c32.

What is the InChIKey of 4-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-octylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?

The InChIKey is HEIJDLYTCJWDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N2O2/c1-3-5-7-9-11-13-27-45-37-25-17-21-31-19-15-23-33(41(31)37)39(45)29-35-43(47)36(44(35)48)30-40-34-24-16-20-32-22-18-26-38(42(32)34)46(40)28-14-12-10-8-6-4-2/h15-26,29-30H,3-14,27-28H2,1-2H3.

What are the key properties of 4-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-octylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?

4-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-octylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 636.88 g/mol, XLogP of 9.44, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-octylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 171140310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).