4-[4-[bis(2,2-dimethylpropyl)-phenylsilyl]phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

C42H45N2OSi+ — CID 172542836

IUPAC4-[4-[bis(2,2-dimethylpropyl)-phenylsilyl]phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccc([Si](CC(C)(C)C)(CC(C)(C)C)c5ccccc5)cc4)c(C#N)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C42H45N2OSi/c1-29-17-23-34-35-24-20-31(26-43)38(40(35)45-39(34)37(29)36-16-12-13-25-44(36)8)30-18-21-33(22-19-30)46(27-41(2,3)4,28-42(5,6)7)32-14-10-9-11-15-32/h9-25H,27-28H2,1-8H3/q+1
InChIKeyHAVHYIVFACUKOF-UHFFFAOYSA-N
MW621.92 g/mol
LogP9.58
Rot. Bonds6

About 4-[4-[bis(2,2-dimethylpropyl)-phenylsilyl]phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

4-[4-[bis(2,2-dimethylpropyl)-phenylsilyl]phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 172542836) has the molecular formula C42H45N2OSi+ and a molecular weight of 621.92 g/mol. Its IUPAC name is 4-[4-[bis(2,2-dimethylpropyl)-phenylsilyl]phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name4-[4-[bis(2,2-dimethylpropyl)-phenylsilyl]phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
PubChem CID172542836
Molecular FormulaC42H45N2OSi+
Molecular Weight621.92 g/mol
Exact Mass621.33
IUPAC Name4-[4-[bis(2,2-dimethylpropyl)-phenylsilyl]phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccc([Si](CC(C)(C)C)(CC(C)(C)C)c5ccccc5)cc4)c(C#N)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C42H45N2OSi/c1-29-17-23-34-35-24-20-31(26-43)38(40(35)45-39(34)37(29)36-16-12-13-25-44(36)8)30-18-21-33(22-19-30)46(27-41(2,3)4,28-42(5,6)7)32-14-10-9-11-15-32/h9-25H,27-28H2,1-8H3/q+1
InChIKeyHAVHYIVFACUKOF-UHFFFAOYSA-N
XLogP9.58
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.92
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166037922
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(6-phenyl-3-pyridinyl)dibenzofuran-3-carbonitrile
CID 164849254
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345
4-[4-[dimethyl(phenyl)silyl]phenyl]-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 166038113
7-methyl-4-[4-(2-methylpropyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166037701
7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849317
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
CID 166038206
4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849709
4-(4-cyano-3-phenoxyphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043379
4-dibenzofuran-2-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849837
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-[3-phenyl-5-(trideuteriomethyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849721

Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(2,2-dimethylpropyl)-phenylsilyl]phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The IUPAC name of 4-[4-[bis(2,2-dimethylpropyl)-phenylsilyl]phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (CID 172542836) is 4-[4-[bis(2,2-dimethylpropyl)-phenylsilyl]phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 4-[4-[bis(2,2-dimethylpropyl)-phenylsilyl]phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The canonical SMILES for 4-[4-[bis(2,2-dimethylpropyl)-phenylsilyl]phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is Cc1ccc2c(oc3c(-c4ccc([Si](CC(C)(C)C)(CC(C)(C)C)c5ccccc5)cc4)c(C#N)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 4-[4-[bis(2,2-dimethylpropyl)-phenylsilyl]phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The InChIKey is HAVHYIVFACUKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N2OSi/c1-29-17-23-34-35-24-20-31(26-43)38(40(35)45-39(34)37(29)36-16-12-13-25-44(36)8)30-18-21-33(22-19-30)46(27-41(2,3)4,28-42(5,6)7)32-14-10-9-11-15-32/h9-25H,27-28H2,1-8H3/q+1.
What are the key properties of 4-[4-[bis(2,2-dimethylpropyl)-phenylsilyl]phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
4-[4-[bis(2,2-dimethylpropyl)-phenylsilyl]phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile has a molecular weight of 621.92 g/mol, XLogP of 9.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(2,2-dimethylpropyl)-phenylsilyl]phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 172542836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).