[6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-4-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane

C47H39N2OSi+ — CID 171723658

IUPAC[6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-4-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
SMILES[C-]#[N+]c1ccc2c(oc3c(-c4cc(-c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)c([Si](C)(C)C)c[n+]4C)c(C)ccc32)c1-c1ccccc1
InChIInChI=1S/C47H39N2OSi/c1-31-17-26-38-39-27-28-41(48-2)45(37-15-11-8-12-16-37)47(39)50-46(38)44(31)42-29-40(43(30-49(42)3)51(4,5)6)36-24-22-35(23-25-36)34-20-18-33(19-21-34)32-13-9-7-10-14-32/h7-30H,1,3-6H3/q+1
InChIKeyMKICNRDQTNYYLD-UHFFFAOYSA-N
MW675.93 g/mol
LogP12.15
Rot. Bonds6

About [6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-4-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane

[6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-4-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane (PubChem CID 171723658) has the molecular formula C47H39N2OSi+ and a molecular weight of 675.93 g/mol. Its IUPAC name is [6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-4-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane.

Molecular Properties

Compound Name[6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-4-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
PubChem CID171723658
Molecular FormulaC47H39N2OSi+
Molecular Weight675.93 g/mol
Exact Mass675.28
IUPAC Name[6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-4-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
SMILES[C-]#[N+]c1ccc2c(oc3c(-c4cc(-c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)c([Si](C)(C)C)c[n+]4C)c(C)ccc32)c1-c1ccccc1
InChIInChI=1S/C47H39N2OSi/c1-31-17-26-38-39-27-28-41(48-2)45(37-15-11-8-12-16-37)47(39)50-46(38)44(31)42-29-40(43(30-49(42)3)51(4,5)6)36-24-22-35(23-25-36)34-20-18-33(19-21-34)32-13-9-7-10-14-32/h7-30H,1,3-6H3/q+1
InChIKeyMKICNRDQTNYYLD-UHFFFAOYSA-N
XLogP12.15
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.93
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium
CID 163799250
4-fluoro-6-[9-isocyano-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium
CID 169282563
[4-tert-butyl-6-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium-3-yl]-trimethylsilane
CID 154615865
5-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 162505922
2-(7-isocyano-2-methyl-6-phenyldibenzofuran-3-yl)-1,5-dimethylpyridin-1-ium
CID 162505826
2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,3,4-trimethylpyridin-1-ium
CID 163645039
[6-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium-3-yl]-trimethylsilane
CID 163830004
2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 162505793
6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethyl-4-(2-methylpropyl)pyridin-1-ium
CID 163684194
[5-fluoro-2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium-4-yl]-trimethylsilane
CID 169282849
3,4-dideuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
CID 163626429
2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615787

Frequently Asked Questions

What is the IUPAC name of [6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-4-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane?
The IUPAC name of [6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-4-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane (CID 171723658) is [6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-4-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane.
What is the SMILES notation for [6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-4-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane?
The canonical SMILES for [6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-4-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane is [C-]#[N+]c1ccc2c(oc3c(-c4cc(-c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)c([Si](C)(C)C)c[n+]4C)c(C)ccc32)c1-c1ccccc1.
What is the InChIKey of [6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-4-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane?
The InChIKey is MKICNRDQTNYYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H39N2OSi/c1-31-17-26-38-39-27-28-41(48-2)45(37-15-11-8-12-16-37)47(39)50-46(38)44(31)42-29-40(43(30-49(42)3)51(4,5)6)36-24-22-35(23-25-36)34-20-18-33(19-21-34)32-13-9-7-10-14-32/h7-30H,1,3-6H3/q+1.
What are the key properties of [6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-4-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane?
[6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-4-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane has a molecular weight of 675.93 g/mol, XLogP of 12.15, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-4-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane is sourced from PubChem (CID 171723658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).