2-(8-isocyano-2,9,9-trimethylfluoren-1-yl)-1-methylpyridin-1-ium

C23H21N2+ — CID 154615538

IUPAC2-(8-isocyano-2,9,9-trimethylfluoren-1-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1cccc2c1C(C)(C)c1c-2ccc(C)c1-c1cccc[n+]1C
InChIInChI=1S/C23H21N2/c1-15-12-13-17-16-9-8-10-18(24-4)21(16)23(2,3)22(17)20(15)19-11-6-7-14-25(19)5/h6-14H,1-3,5H3/q+1
InChIKeyNCNGTLVPXKPPBK-UHFFFAOYSA-N
MW325.44 g/mol
LogP5.34
Rot. Bonds1

About 2-(8-isocyano-2,9,9-trimethylfluoren-1-yl)-1-methylpyridin-1-ium

2-(8-isocyano-2,9,9-trimethylfluoren-1-yl)-1-methylpyridin-1-ium (PubChem CID 154615538) has the molecular formula C23H21N2+ and a molecular weight of 325.44 g/mol. Its IUPAC name is 2-(8-isocyano-2,9,9-trimethylfluoren-1-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(8-isocyano-2,9,9-trimethylfluoren-1-yl)-1-methylpyridin-1-ium
PubChem CID154615538
Molecular FormulaC23H21N2+
Molecular Weight325.44 g/mol
Exact Mass325.17
IUPAC Name2-(8-isocyano-2,9,9-trimethylfluoren-1-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1cccc2c1C(C)(C)c1c-2ccc(C)c1-c1cccc[n+]1C
InChIInChI=1S/C23H21N2/c1-15-12-13-17-16-9-8-10-18(24-4)21(16)23(2,3)22(17)20(15)19-11-6-7-14-25(19)5/h6-14H,1-3,5H3/q+1
InChIKeyNCNGTLVPXKPPBK-UHFFFAOYSA-N
XLogP5.34
TPSA8.24 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.44
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-(2,5,9,9-tetramethylfluoren-1-yl)pyridin-1-ium
CID 159863789
7,9,9-trimethyl-8-(1-methylpyridin-1-ium-2-yl)-1-phenylfluorene-2-carbonitrile
CID 167365822
5-deuterio-1-methyl-2-(2,9,9-trimethylfluoren-1-yl)pyridin-1-ium
CID 161312540
2-(7-isocyano-3,6-dimethyldibenzoselenophen-4-yl)-1-methylpyridin-1-ium
CID 154616221
1-methyl-2-(1,1,3,3,5-pentamethyl-2H-inden-4-yl)pyridin-1-ium
CID 177075093
2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615787
2-(9-fluoro-8-isocyano-2-methyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 154615774
8-(1,5-dimethylpyridin-1-ium-2-yl)-7,9,9-trimethylfluorene-1-carbonitrile
CID 170252084
4-[3-(2-isocyanophenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043378
2-(8-isocyano-2-methyl-7-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 161011662
2-(4-isocyano-2-methylphenyl)-1-methylpyridin-1-ium
CID 176621919
2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615525

Frequently Asked Questions

What is the IUPAC name of 2-(8-isocyano-2,9,9-trimethylfluoren-1-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(8-isocyano-2,9,9-trimethylfluoren-1-yl)-1-methylpyridin-1-ium (CID 154615538) is 2-(8-isocyano-2,9,9-trimethylfluoren-1-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(8-isocyano-2,9,9-trimethylfluoren-1-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(8-isocyano-2,9,9-trimethylfluoren-1-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1cccc2c1C(C)(C)c1c-2ccc(C)c1-c1cccc[n+]1C.
What is the InChIKey of 2-(8-isocyano-2,9,9-trimethylfluoren-1-yl)-1-methylpyridin-1-ium?
The InChIKey is NCNGTLVPXKPPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N2/c1-15-12-13-17-16-9-8-10-18(24-4)21(16)23(2,3)22(17)20(15)19-11-6-7-14-25(19)5/h6-14H,1-3,5H3/q+1.
What are the key properties of 2-(8-isocyano-2,9,9-trimethylfluoren-1-yl)-1-methylpyridin-1-ium?
2-(8-isocyano-2,9,9-trimethylfluoren-1-yl)-1-methylpyridin-1-ium has a molecular weight of 325.44 g/mol, XLogP of 5.34, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-isocyano-2,9,9-trimethylfluoren-1-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 154615538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).