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

C28H23N2+ — CID 58435122

IUPAC9-methyl-2-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole
SMILESCc1ccc(C#Cc2ccc3c4ccccc4n(C)c3c2)cc1-c1cccc[n+]1C
InChIInChI=1S/C28H23N2/c1-20-11-12-21(18-25(20)26-9-6-7-17-29(26)2)13-14-22-15-16-24-23-8-4-5-10-27(23)30(3)28(24)19-22/h4-12,15-19H,1-3H3/q+1
InChIKeyPUORSPUPQVOPCR-UHFFFAOYSA-N
MW387.51 g/mol
LogP5.53
Rot. Bonds1

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

9-methyl-2-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole (PubChem CID 58435122) has the molecular formula C28H23N2+ and a molecular weight of 387.51 g/mol. Its IUPAC name is 9-methyl-2-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole.

Molecular Properties

Compound Name9-methyl-2-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole
PubChem CID58435122
Molecular FormulaC28H23N2+
Molecular Weight387.51 g/mol
Exact Mass387.19
IUPAC Name9-methyl-2-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole
SMILESCc1ccc(C#Cc2ccc3c4ccccc4n(C)c3c2)cc1-c1cccc[n+]1C
InChIInChI=1S/C28H23N2/c1-20-11-12-21(18-25(20)26-9-6-7-17-29(26)2)13-14-22-15-16-24-23-8-4-5-10-27(23)30(3)28(24)19-22/h4-12,15-19H,1-3H3/q+1
InChIKeyPUORSPUPQVOPCR-UHFFFAOYSA-N
XLogP5.53
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 55.53
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-[(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
9-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole
CID 58435130
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-3-[1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-3-yl]carbazole
CID 58435192
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
4-[2-(10-methyl-9-oxoacridin-3-yl)ethynyl]benzonitrile
CID 25011614
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-(1-methyltriphenylen-2-yl)pyridin-1-ium
CID 159416367
1-methyl-2-(2-methyl-[1]benzofuro[2,3-b][1]benzofuran-3-yl)pyridin-1-ium
CID 140827979
1-methyl-2-(1,5,8,9,9,10,10,11,11-nonamethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyridin-1-ium
CID 140720316
1-methyl-2-[2-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyridin-1-ium
CID 166502950

Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole?
The IUPAC name of 9-methyl-2-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole (CID 58435122) is 9-methyl-2-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole.
What is the SMILES notation for 9-methyl-2-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole?
The canonical SMILES for 9-methyl-2-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole is Cc1ccc(C#Cc2ccc3c4ccccc4n(C)c3c2)cc1-c1cccc[n+]1C.
What is the InChIKey of 9-methyl-2-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole?
The InChIKey is PUORSPUPQVOPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N2/c1-20-11-12-21(18-25(20)26-9-6-7-17-29(26)2)13-14-22-15-16-24-23-8-4-5-10-27(23)30(3)28(24)19-22/h4-12,15-19H,1-3H3/q+1.
What are the key properties of 9-methyl-2-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole?
9-methyl-2-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole has a molecular weight of 387.51 g/mol, XLogP of 5.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole is sourced from PubChem (CID 58435122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).