(5Z)-5-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-octylbenzo[cd]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate

C45H48N2O3 — CID 162781793

IUPAC(5Z)-5-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-octylbenzo[cd]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate
SMILESCCCCCCCCn1/c(=C/C2=C([O-])/C(=C/C3=[N+](CCCCCCCC)c4cccc5cccc3c45)C(=O)C2=O)c2cccc3cccc1c32
InChIInChI=1S/C45H48N2O3/c1-3-5-7-9-11-13-27-46-37-25-17-21-31-19-15-23-33(41(31)37)39(46)29-35-43(48)36(45(50)44(35)49)30-40-34-24-16-20-32-22-18-26-38(42(32)34)47(40)28-14-12-10-8-6-4-2/h15-26,29-30H,3-14,27-28H2,1-2H3
InChIKeyPKWSKMCTFXJOBT-UHFFFAOYSA-N
MW664.89 g/mol
LogP9.01
Rot. Bonds16

About (5Z)-5-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-octylbenzo[cd]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate

(5Z)-5-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-octylbenzo[cd]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate (PubChem CID 162781793) has the molecular formula C45H48N2O3 and a molecular weight of 664.89 g/mol. Its IUPAC name is (5Z)-5-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-octylbenzo[cd]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate.

Molecular Properties

Compound Name(5Z)-5-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-octylbenzo[cd]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate
PubChem CID162781793
Molecular FormulaC45H48N2O3
Molecular Weight664.89 g/mol
Exact Mass664.37
IUPAC Name(5Z)-5-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-octylbenzo[cd]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate
SMILESCCCCCCCCn1/c(=C/C2=C([O-])/C(=C/C3=[N+](CCCCCCCC)c4cccc5cccc3c45)C(=O)C2=O)c2cccc3cccc1c32
InChIInChI=1S/C45H48N2O3/c1-3-5-7-9-11-13-27-46-37-25-17-21-31-19-15-23-33(41(31)37)39(46)29-35-43(48)36(45(50)44(35)49)30-40-34-24-16-20-32-22-18-26-38(42(32)34)47(40)28-14-12-10-8-6-4-2/h15-26,29-30H,3-14,27-28H2,1-2H3
InChIKeyPKWSKMCTFXJOBT-UHFFFAOYSA-N
XLogP9.01
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.89
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (5Z)-5-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-octylbenzo[cd]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-octylbenzo[cd]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate?
The IUPAC name of (5Z)-5-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-octylbenzo[cd]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate (CID 162781793) is (5Z)-5-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-octylbenzo[cd]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate.
What is the SMILES notation for (5Z)-5-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-octylbenzo[cd]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate?
The canonical SMILES for (5Z)-5-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-octylbenzo[cd]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate is CCCCCCCCn1/c(=C/C2=C([O-])/C(=C/C3=[N+](CCCCCCCC)c4cccc5cccc3c45)C(=O)C2=O)c2cccc3cccc1c32.
What is the InChIKey of (5Z)-5-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-octylbenzo[cd]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate?
The InChIKey is PKWSKMCTFXJOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N2O3/c1-3-5-7-9-11-13-27-46-37-25-17-21-31-19-15-23-33(41(31)37)39(46)29-35-43(48)36(45(50)44(35)49)30-40-34-24-16-20-32-22-18-26-38(42(32)34)47(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 (5Z)-5-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-octylbenzo[cd]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate?
(5Z)-5-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-octylbenzo[cd]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate has a molecular weight of 664.89 g/mol, XLogP of 9.01, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-octylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-octylbenzo[cd]indol-2-ylidene)methyl]-3,4-dioxocyclopenten-1-olate is sourced from PubChem (CID 162781793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).