9-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole

C27H21N2+ — CID 58435130

IUPAC9-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole
SMILESCc1ccc(C#Cn2c3ccccc3c3ccccc32)cc1-c1cccc[n+]1C
InChIInChI=1S/C27H21N2/c1-20-14-15-21(19-24(20)25-11-7-8-17-28(25)2)16-18-29-26-12-5-3-9-22(26)23-10-4-6-13-27(23)29/h3-15,17,19H,1-2H3/q+1
InChIKeyOFTYLRBYMJDRNZ-UHFFFAOYSA-N
MW373.48 g/mol
LogP5.45
Rot. Bonds1

About 9-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole

9-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole (PubChem CID 58435130) has the molecular formula C27H21N2+ and a molecular weight of 373.48 g/mol. Its IUPAC name is 9-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole.

Molecular Properties

Compound Name9-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole
PubChem CID58435130
Molecular FormulaC27H21N2+
Molecular Weight373.48 g/mol
Exact Mass373.17
IUPAC Name9-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole
SMILESCc1ccc(C#Cn2c3ccccc3c3ccccc32)cc1-c1cccc[n+]1C
InChIInChI=1S/C27H21N2/c1-20-14-15-21(19-24(20)25-11-7-8-17-28(25)2)16-18-29-26-12-5-3-9-22(26)23-10-4-6-13-27(23)29/h3-15,17,19H,1-2H3/q+1
InChIKeyOFTYLRBYMJDRNZ-UHFFFAOYSA-N
XLogP5.45
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9-methyl-2-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole
CID 58435122
9-methyl-2-[(E)-2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]carbazole;9-methyl-2-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole
CID 123730074
3-methyl-9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-6-penta-1,3-diynylcarbazole;9-[4-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]naphthalen-1-yl]carbazole
CID 123515692
9-methyl-2-[(E)-2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethenyl]carbazole;9-methyl-2-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole;9-methyl-2-[5-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]furan-2-yl]carbazole;9-methyl-2-[5-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]thiophen-2-yl]carbazole
CID 158086509
9-methyl-10-(1-methylpyridin-1-ium-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8(19),9,11,13,15,17-nonaene
CID 177095609
2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium
CID 167365680
1-methyl-2-[2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyridin-1-ium
CID 166502950
7-methyl-8-(1-methylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole
CID 140889717
1-methyl-2-[2-methyl-5-(2,2,3-trimethylbutyl)phenyl]pyridin-1-ium
CID 167365516
4,18-ditert-butyl-11-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-8,14-dione
CID 177263966
1-methyl-2-(2-methyl-[1]benzofuro[2,3-b][1]benzofuran-3-yl)pyridin-1-ium
CID 140827979
3-(5-carbazol-9-ylnaphthalen-1-yl)-4-methylbenzonitrile
CID 122435584

Frequently Asked Questions

What is the IUPAC name of 9-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole?
The IUPAC name of 9-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole (CID 58435130) is 9-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole.
What is the SMILES notation for 9-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole?
The canonical SMILES for 9-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole is Cc1ccc(C#Cn2c3ccccc3c3ccccc32)cc1-c1cccc[n+]1C.
What is the InChIKey of 9-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole?
The InChIKey is OFTYLRBYMJDRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N2/c1-20-14-15-21(19-24(20)25-11-7-8-17-28(25)2)16-18-29-26-12-5-3-9-22(26)23-10-4-6-13-27(23)29/h3-15,17,19H,1-2H3/q+1.
What are the key properties of 9-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole?
9-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole has a molecular weight of 373.48 g/mol, XLogP of 5.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole is sourced from PubChem (CID 58435130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).