(4Z)-4-[(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-iodo-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

C34H38I2N2O2 — CID 127031060

IUPAC(4Z)-4-[(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-iodo-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCCCN1/C(=C/C2=C([O-])/C(=C/C3=[N+](CCCC)c4ccc(I)cc4C3(C)C)C2=O)C(C)(C)c2cc(I)ccc21
InChIInChI=1S/C34H38I2N2O2/c1-7-9-15-37-27-13-11-21(35)17-25(27)33(3,4)29(37)19-23-31(39)24(32(23)40)20-30-34(5,6)26-18-22(36)12-14-28(26)38(30)16-10-8-2/h11-14,17-20H,7-10,15-16H2,1-6H3
InChIKeyDBBPRPZVECNCHY-UHFFFAOYSA-N
MW760.50 g/mol
LogP7.68
Rot. Bonds8

About (4Z)-4-[(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-iodo-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

(4Z)-4-[(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-iodo-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 127031060) has the molecular formula C34H38I2N2O2 and a molecular weight of 760.50 g/mol. Its IUPAC name is (4Z)-4-[(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-iodo-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4Z)-4-[(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-iodo-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
PubChem CID127031060
Molecular FormulaC34H38I2N2O2
Molecular Weight760.50 g/mol
Exact Mass760.10
IUPAC Name(4Z)-4-[(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-iodo-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCCCN1/C(=C/C2=C([O-])/C(=C/C3=[N+](CCCC)c4ccc(I)cc4C3(C)C)C2=O)C(C)(C)c2cc(I)ccc21
InChIInChI=1S/C34H38I2N2O2/c1-7-9-15-37-27-13-11-21(35)17-25(27)33(3,4)29(37)19-23-31(39)24(32(23)40)20-30-34(5,6)26-18-22(36)12-14-28(26)38(30)16-10-8-2/h11-14,17-20H,7-10,15-16H2,1-6H3
InChIKeyDBBPRPZVECNCHY-UHFFFAOYSA-N
XLogP7.68
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.50
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-4-((1,3,3-trimethyl-3H-indol-1-ium-2-yl)methylene)-2-((1,3,3-trimethylindolin-2-ylidene)methyl)cyclobut-1-en-1-olate
CID 24191682
(4Z)-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 59885201
[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl] acetate iodide
CID 44435590
(4Z)-4-[(5-bromo-1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(5-bromo-1-butyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 127031055
(4Z)-2-[(Z)-(3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(3,3-dimethylindol-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 6916241
Cyclobutenediylium, 1,3-bis((1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)methyl)-2,4-dihydroxy-, bis(inner salt)
CID 13008132
(4Z)-4-[(5-bromo-1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(5-bromo-1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 127029942
(4Z)-3-hydroxy-2-[(Z)-(5-iodo-3,3-dimethyl-1H-indol-2-ylidene)methyl]-4-[(5-iodo-3,3-dimethylindol-2-yl)methylidene]cyclobut-2-en-1-one
CID 127031057
(4Z)-4-[(1-ethyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-5-iodo-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 127031058
(4Z)-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobuten-1-olate
CID 18730364
2-((1E,3Z,5E,7E)-4-Carboxy-7-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1,3,5-heptatrien-1-yl)-1,3,3-trimethyl-3H-indolium Iodide
CID 155895832
(4E)-4-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 57968360

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-iodo-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of (4Z)-4-[(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-iodo-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 127031060) is (4Z)-4-[(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-iodo-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4Z)-4-[(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-iodo-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4Z)-4-[(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-iodo-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is CCCCN1/C(=C/C2=C([O-])/C(=C/C3=[N+](CCCC)c4ccc(I)cc4C3(C)C)C2=O)C(C)(C)c2cc(I)ccc21.
What is the InChIKey of (4Z)-4-[(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-iodo-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The InChIKey is DBBPRPZVECNCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38I2N2O2/c1-7-9-15-37-27-13-11-21(35)17-25(27)33(3,4)29(37)19-23-31(39)24(32(23)40)20-30-34(5,6)26-18-22(36)12-14-28(26)38(30)16-10-8-2/h11-14,17-20H,7-10,15-16H2,1-6H3.
What are the key properties of (4Z)-4-[(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-iodo-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
(4Z)-4-[(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-iodo-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 760.50 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(1-butyl-5-iodo-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-butyl-5-iodo-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 127031060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).