(4E)-3-oxo-4-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-1-ium-5-ylidene]-2-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-5-yl]cyclobuten-1-olate

C46H60N2O2Si2 — CID 171737228

IUPAC(4E)-3-oxo-4-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-1-ium-5-ylidene]-2-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-5-yl]cyclobuten-1-olate
SMILESCC1N(CCC[Si](C)(C)C)c2c(cc(C3=C([O-])/C(=c4/cc5c(c6ccccc46)=[N+](CCC[Si](C)(C)C)C(C)C5(C)C)C3=O)c3ccccc23)C1(C)C
InChIInChI=1S/C46H60N2O2Si2/c1-29-45(3,4)37-27-35(31-19-13-15-21-33(31)41(37)47(29)23-17-25-51(7,8)9)39-43(49)40(44(39)50)36-28-38-42(34-22-16-14-20-32(34)36)48(30(2)46(38,5)6)24-18-26-52(10,11)12/h13-16,19-22,27-30H,17-18,23-26H2,1-12H3
InChIKeySDOKMRNKFUELIL-UHFFFAOYSA-N
MW729.17 g/mol
LogP8.61
Rot. Bonds9

About (4E)-3-oxo-4-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-1-ium-5-ylidene]-2-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-5-yl]cyclobuten-1-olate

(4E)-3-oxo-4-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-1-ium-5-ylidene]-2-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-5-yl]cyclobuten-1-olate (PubChem CID 171737228) has the molecular formula C46H60N2O2Si2 and a molecular weight of 729.17 g/mol. Its IUPAC name is (4E)-3-oxo-4-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-1-ium-5-ylidene]-2-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-5-yl]cyclobuten-1-olate.

Molecular Properties

Compound Name(4E)-3-oxo-4-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-1-ium-5-ylidene]-2-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-5-yl]cyclobuten-1-olate
PubChem CID171737228
Molecular FormulaC46H60N2O2Si2
Molecular Weight729.17 g/mol
Exact Mass728.42
IUPAC Name(4E)-3-oxo-4-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-1-ium-5-ylidene]-2-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-5-yl]cyclobuten-1-olate
SMILESCC1N(CCC[Si](C)(C)C)c2c(cc(C3=C([O-])/C(=c4/cc5c(c6ccccc46)=[N+](CCC[Si](C)(C)C)C(C)C5(C)C)C3=O)c3ccccc23)C1(C)C
InChIInChI=1S/C46H60N2O2Si2/c1-29-45(3,4)37-27-35(31-19-13-15-21-33(31)41(37)47(29)23-17-25-51(7,8)9)39-43(49)40(44(39)50)36-28-38-42(34-22-16-14-20-32(34)36)48(30(2)46(38,5)6)24-18-26-52(10,11)12/h13-16,19-22,27-30H,17-18,23-26H2,1-12H3
InChIKeySDOKMRNKFUELIL-UHFFFAOYSA-N
XLogP8.61
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.17
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-3-oxo-4-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-1-ium-5-ylidene]-2-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-5-yl]cyclobuten-1-olate?
The IUPAC name of (4E)-3-oxo-4-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-1-ium-5-ylidene]-2-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-5-yl]cyclobuten-1-olate (CID 171737228) is (4E)-3-oxo-4-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-1-ium-5-ylidene]-2-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-5-yl]cyclobuten-1-olate.
What is the SMILES notation for (4E)-3-oxo-4-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-1-ium-5-ylidene]-2-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-5-yl]cyclobuten-1-olate?
The canonical SMILES for (4E)-3-oxo-4-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-1-ium-5-ylidene]-2-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-5-yl]cyclobuten-1-olate is CC1N(CCC[Si](C)(C)C)c2c(cc(C3=C([O-])/C(=c4/cc5c(c6ccccc46)=[N+](CCC[Si](C)(C)C)C(C)C5(C)C)C3=O)c3ccccc23)C1(C)C.
What is the InChIKey of (4E)-3-oxo-4-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-1-ium-5-ylidene]-2-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-5-yl]cyclobuten-1-olate?
The InChIKey is SDOKMRNKFUELIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N2O2Si2/c1-29-45(3,4)37-27-35(31-19-13-15-21-33(31)41(37)47(29)23-17-25-51(7,8)9)39-43(49)40(44(39)50)36-28-38-42(34-22-16-14-20-32(34)36)48(30(2)46(38,5)6)24-18-26-52(10,11)12/h13-16,19-22,27-30H,17-18,23-26H2,1-12H3.
What are the key properties of (4E)-3-oxo-4-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-1-ium-5-ylidene]-2-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-5-yl]cyclobuten-1-olate?
(4E)-3-oxo-4-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-1-ium-5-ylidene]-2-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-5-yl]cyclobuten-1-olate has a molecular weight of 729.17 g/mol, XLogP of 8.61, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-oxo-4-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-1-ium-5-ylidene]-2-[2,3,3-trimethyl-1-(3-trimethylsilylpropyl)-2H-benzo[g]indol-5-yl]cyclobuten-1-olate is sourced from PubChem (CID 171737228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).