4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

C35H27N2O+ — CID 164849563

IUPAC4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c(C#N)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C35H27N2O/c1-21-12-15-26-27-17-14-23(20-36)32(34(27)38-33(26)31(21)30-11-7-8-18-37(30)4)22-13-16-25-24-9-5-6-10-28(24)35(2,3)29(25)19-22/h5-19H,1-4H3/q+1
InChIKeyZLKHNJDBIRXVBW-UHFFFAOYSA-N
MW491.61 g/mol
LogP8.23
Rot. Bonds2

About 4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 164849563) has the molecular formula C35H27N2O+ and a molecular weight of 491.61 g/mol. Its IUPAC name is 4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
PubChem CID164849563
Molecular FormulaC35H27N2O+
Molecular Weight491.61 g/mol
Exact Mass491.21
IUPAC Name4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c(C#N)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C35H27N2O/c1-21-12-15-26-27-17-14-23(20-36)32(34(27)38-33(26)31(21)30-11-7-8-18-37(30)4)22-13-16-25-24-9-5-6-10-28(24)35(2,3)29(25)19-22/h5-19H,1-4H3/q+1
InChIKeyZLKHNJDBIRXVBW-UHFFFAOYSA-N
XLogP8.23
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(9,9-dimethylfluoren-2-yl)-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 169282878
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(5,5,10,10-tetramethylbenzo[b][1]benzogermin-3-yl)dibenzofuran-3-carbonitrile
CID 166051613
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345
7-methyl-4-(4-methyl-3-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849428
4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(3,5,6-trideuterio-4-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 169282688
7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849317
4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849709
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-(6-phenyl-3-pyridinyl)dibenzofuran-3-carbonitrile
CID 164849254
4-[3-(2-isocyanophenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043378
4-(4-cyano-3-phenoxyphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043379
4-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166037922

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The IUPAC name of 4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (CID 164849563) is 4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.
What is the SMILES notation for 4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The canonical SMILES for 4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is Cc1ccc2c(oc3c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c(C#N)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
The InChIKey is ZLKHNJDBIRXVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N2O/c1-21-12-15-26-27-17-14-23(20-36)32(34(27)38-33(26)31(21)30-11-7-8-18-37(30)4)22-13-16-25-24-9-5-6-10-28(24)35(2,3)29(25)19-22/h5-19H,1-4H3/q+1.
What are the key properties of 4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?
4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile has a molecular weight of 491.61 g/mol, XLogP of 8.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 164849563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).