5-methyl-4-(2-methyl-5-phenylphenyl)-1,8-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene

C27H22N3+ — CID 159398871

IUPAC5-methyl-4-(2-methyl-5-phenylphenyl)-1,8-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene
SMILESCc1ccc(-c2ccccc2)cc1-c1cc2c(c[n+]1C)nc1n2-c2ccccc2C1
InChIInChI=1S/C27H22N3/c1-18-12-13-20(19-8-4-3-5-9-19)14-22(18)25-16-26-23(17-29(25)2)28-27-15-21-10-6-7-11-24(21)30(26)27/h3-14,16-17H,15H2,1-2H3/q+1
InChIKeyJQOBHBJVXJDRCT-UHFFFAOYSA-N
MW388.49 g/mol
LogP5.40
Rot. Bonds2

About 5-methyl-4-(2-methyl-5-phenylphenyl)-1,8-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene

5-methyl-4-(2-methyl-5-phenylphenyl)-1,8-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene (PubChem CID 159398871) has the molecular formula C27H22N3+ and a molecular weight of 388.49 g/mol. Its IUPAC name is 5-methyl-4-(2-methyl-5-phenylphenyl)-1,8-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene.

Molecular Properties

Compound Name5-methyl-4-(2-methyl-5-phenylphenyl)-1,8-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene
PubChem CID159398871
Molecular FormulaC27H22N3+
Molecular Weight388.49 g/mol
Exact Mass388.18
IUPAC Name5-methyl-4-(2-methyl-5-phenylphenyl)-1,8-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene
SMILESCc1ccc(-c2ccccc2)cc1-c1cc2c(c[n+]1C)nc1n2-c2ccccc2C1
InChIInChI=1S/C27H22N3/c1-18-12-13-20(19-8-4-3-5-9-19)14-22(18)25-16-26-23(17-29(25)2)28-27-15-21-10-6-7-11-24(21)30(26)27/h3-14,16-17H,15H2,1-2H3/q+1
InChIKeyJQOBHBJVXJDRCT-UHFFFAOYSA-N
XLogP5.40
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.40
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

[3-(11H-indolo[1,2-a]benzimidazol-7-yl)phenyl]-methyl-diphenylsilane
CID 158000610
1-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole
CID 160779028
ethane;11H-indolo[1,2-a]benzimidazole
CID 160799829
2-(3,6-dimethylpyrimidin-3-ium-4-yl)-3-methyl-11H-indolo[1,2-a]benzimidazole
CID 158354299
8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole
CID 160875014
9-[4-(cyclohexylmethyl)-1,5-dimethylpyridin-1-ium-2-yl]-8-methyl-11H-indolo[1,2-a]benzimidazole
CID 159345703
8-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-11H-indolo[1,2-a]benzimidazole;8-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-7-methyl-11H-indolo[1,2-a]benzimidazole;8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-11H-indolo[1,2-a]benzimidazole;7-methyl-6-[(2S)-2-methyl-3-phenyl-2H-imidazol-1-yl]-3H-pyrrolo[1,2-a]benzimidazole;7-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11H-indolo[1,2-a]benzimidazole;7-methyl-8-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole
CID 158350046
4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140920651
4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140920669
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(2-methyl-5-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140920629
1-methyl-4-(4-methylphenyl)-2-phenylbenzene
CID 18683184
7-methyl-8-spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclohexane]-1-yl-11H-indolo[1,2-a]benzimidazole
CID 160599154

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(2-methyl-5-phenylphenyl)-1,8-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene?
The IUPAC name of 5-methyl-4-(2-methyl-5-phenylphenyl)-1,8-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene (CID 159398871) is 5-methyl-4-(2-methyl-5-phenylphenyl)-1,8-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene.
What is the SMILES notation for 5-methyl-4-(2-methyl-5-phenylphenyl)-1,8-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene?
The canonical SMILES for 5-methyl-4-(2-methyl-5-phenylphenyl)-1,8-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene is Cc1ccc(-c2ccccc2)cc1-c1cc2c(c[n+]1C)nc1n2-c2ccccc2C1.
What is the InChIKey of 5-methyl-4-(2-methyl-5-phenylphenyl)-1,8-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene?
The InChIKey is JQOBHBJVXJDRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N3/c1-18-12-13-20(19-8-4-3-5-9-19)14-22(18)25-16-26-23(17-29(25)2)28-27-15-21-10-6-7-11-24(21)30(26)27/h3-14,16-17H,15H2,1-2H3/q+1.
What are the key properties of 5-methyl-4-(2-methyl-5-phenylphenyl)-1,8-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene?
5-methyl-4-(2-methyl-5-phenylphenyl)-1,8-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene has a molecular weight of 388.49 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(2-methyl-5-phenylphenyl)-1,8-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene is sourced from PubChem (CID 159398871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).