[7-(dimethylamino)-10-(2-methylphenyl)-5,5-dioctylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

C40H59N2Si+ — CID 175876291

IUPAC[7-(dimethylamino)-10-(2-methylphenyl)-5,5-dioctylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESCCCCCCCC[Si]1(CCCCCCCC)C2=CC(=[N+](C)C)C=CC2=C(c2ccccc2C)c2ccc(N(C)C)cc21
InChIInChI=1S/C40H59N2Si/c1-8-10-12-14-16-20-28-43(29-21-17-15-13-11-9-2)38-30-33(41(4)5)24-26-36(38)40(35-23-19-18-22-32(35)3)37-27-25-34(42(6)7)31-39(37)43/h18-19,22-27,30-31H,8-17,20-21,28-29H2,1-7H3/q+1
InChIKeyXGQCLPDZYHVSPJ-UHFFFAOYSA-N
MW596.01 g/mol
LogP10.00
Rot. Bonds16

About [7-(dimethylamino)-10-(2-methylphenyl)-5,5-dioctylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

[7-(dimethylamino)-10-(2-methylphenyl)-5,5-dioctylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 175876291) has the molecular formula C40H59N2Si+ and a molecular weight of 596.01 g/mol. Its IUPAC name is [7-(dimethylamino)-10-(2-methylphenyl)-5,5-dioctylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[7-(dimethylamino)-10-(2-methylphenyl)-5,5-dioctylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
PubChem CID175876291
Molecular FormulaC40H59N2Si+
Molecular Weight596.01 g/mol
Exact Mass595.44
IUPAC Name[7-(dimethylamino)-10-(2-methylphenyl)-5,5-dioctylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
SMILESCCCCCCCC[Si]1(CCCCCCCC)C2=CC(=[N+](C)C)C=CC2=C(c2ccccc2C)c2ccc(N(C)C)cc21
InChIInChI=1S/C40H59N2Si/c1-8-10-12-14-16-20-28-43(29-21-17-15-13-11-9-2)38-30-33(41(4)5)24-26-36(38)40(35-23-19-18-22-32(35)3)37-27-25-34(42(6)7)31-39(37)43/h18-19,22-27,30-31H,8-17,20-21,28-29H2,1-7H3/q+1
InChIKeyXGQCLPDZYHVSPJ-UHFFFAOYSA-N
XLogP10.00
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.01
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[10-[2-(bromomethyl)phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 123825743
[10-(2-carboxyphenyl)-7-(dimethylamino)-5,5-bis[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 159202315
[10-(5-bromo-2,4-dimethylphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 155760899
[7-(dimethylamino)-10-[5-(ethylcarbamoyl)-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 160652370
[4-chloro-7-(dimethylamino)-5,5-dimethyl-10-(2-methylphenyl)benzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 156663026
[10-(5-carboxy-3-methylthiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 86268699
[10-(2,4-dicarboxyphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 71509947
[7-(dimethylamino)-10-(2-methylphenyl)-9,9-bis(trifluoromethyl)anthracen-2-ylidene]-dimethylazanium;ethenol
CID 178176797
2-[(5S)-7-(dimethylamino)-3-dimethylazaniumylidene-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]sulfanylpropyl]-5-methylbenzo[b][1]benzosilin-10-yl]benzoate
CID 176584925
4-[7-(dimethylamino)-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3-(2-hydroxyethyl)benzoate
CID 86305950
[10-(2-carboxyphenyl)-7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylethyl]-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 153402255
[6-(dimethylamino)-9-phenylfluoren-3-ylidene]-dimethylazanium
CID 58596196

Frequently Asked Questions

What is the IUPAC name of [7-(dimethylamino)-10-(2-methylphenyl)-5,5-dioctylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The IUPAC name of [7-(dimethylamino)-10-(2-methylphenyl)-5,5-dioctylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 175876291) is [7-(dimethylamino)-10-(2-methylphenyl)-5,5-dioctylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.
What is the SMILES notation for [7-(dimethylamino)-10-(2-methylphenyl)-5,5-dioctylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The canonical SMILES for [7-(dimethylamino)-10-(2-methylphenyl)-5,5-dioctylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is CCCCCCCC[Si]1(CCCCCCCC)C2=CC(=[N+](C)C)C=CC2=C(c2ccccc2C)c2ccc(N(C)C)cc21.
What is the InChIKey of [7-(dimethylamino)-10-(2-methylphenyl)-5,5-dioctylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
The InChIKey is XGQCLPDZYHVSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59N2Si/c1-8-10-12-14-16-20-28-43(29-21-17-15-13-11-9-2)38-30-33(41(4)5)24-26-36(38)40(35-23-19-18-22-32(35)3)37-27-25-34(42(6)7)31-39(37)43/h18-19,22-27,30-31H,8-17,20-21,28-29H2,1-7H3/q+1.
What are the key properties of [7-(dimethylamino)-10-(2-methylphenyl)-5,5-dioctylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?
[7-(dimethylamino)-10-(2-methylphenyl)-5,5-dioctylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 596.01 g/mol, XLogP of 10.00, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylamino)-10-(2-methylphenyl)-5,5-dioctylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 175876291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).