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

C56H48N4+2 — CID 123730074

IUPAC9-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
SMILESCc1ccc(/C=C/c2ccc3c4ccccc4n(C)c3c2)cc1-c1cccc[n+]1C.Cc1ccc(C#Cc2ccc3c4ccccc4n(C)c3c2)cc1-c1cccc[n+]1C
InChIInChI=1S/C28H25N2.C28H23N2/c2*1-20-11-12-21(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/h4-19H,1-3H3;4-12,15-19H,1-3H3/q2*+1/b14-13+;
InChIKeyIHNNKHIYXRRERT-IERUDJENSA-N
MW777.03 g/mol
LogP11.83
Rot. Bonds4

About 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-[(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 (PubChem CID 123730074) has the molecular formula C56H48N4+2 and a molecular weight of 777.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID123730074
Molecular FormulaC56H48N4+2
Molecular Weight777.03 g/mol
Exact Mass776.39
IUPAC Name9-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
SMILESCc1ccc(/C=C/c2ccc3c4ccccc4n(C)c3c2)cc1-c1cccc[n+]1C.Cc1ccc(C#Cc2ccc3c4ccccc4n(C)c3c2)cc1-c1cccc[n+]1C
InChIInChI=1S/C28H25N2.C28H23N2/c2*1-20-11-12-21(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/h4-19H,1-3H3;4-12,15-19H,1-3H3/q2*+1/b14-13+;
InChIKeyIHNNKHIYXRRERT-IERUDJENSA-N
XLogP11.83
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.03
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', '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;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-[2-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]ethynyl]carbazole
CID 58435130
9-methylcarbazole-2-carbaldehyde
CID 3152662
9-methyl-3-[1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-3-yl]carbazole
CID 58435192
5,11-didodecyl-3-[(E)-2-(5-dodecyl-11-methylindolo[3,2-b]carbazol-3-yl)ethenyl]indolo[3,2-b]carbazole
CID 90046031
(Z)-3-(9-methylcarbazol-2-yl)prop-2-enamide
CID 170877567
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
(E)-3-(9-methylcarbazol-3-yl)prop-2-enal
CID 101182473
2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium
CID 167365680

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(/C=C/c2ccc3c4ccccc4n(C)c3c2)cc1-c1cccc[n+]1C.Cc1ccc(C#Cc2ccc3c4ccccc4n(C)c3c2)cc1-c1cccc[n+]1C.
What is the InChIKey of 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?
The InChIKey is IHNNKHIYXRRERT-IERUDJENSA-N. The full InChI is InChI=1S/C28H25N2.C28H23N2/c2*1-20-11-12-21(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/h4-19H,1-3H3;4-12,15-19H,1-3H3/q2*+1/b14-13+;.
What are the key properties of 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-[(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 has a molecular weight of 777.03 g/mol, XLogP of 11.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123730074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).