3-methyl-2-[(3E)-1-(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium

C50H43N9+2 — CID 75466483

IUPAC3-methyl-2-[(3E)-1-(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
SMILESCN1/C(=C/C=C(c2n[n+]3c(-c4ccccc4)cc(-c4ccccc4)nc3n2C)c2n[n+]3c(-c4ccccc4)cc(-c4ccccc4)nc3n2C)C(C)(C)c2ccccc21
InChIInChI=1S/C50H43N9/c1-50(2)39-28-18-19-29-42(39)55(3)45(50)31-30-38(46-53-58-43(36-24-14-8-15-25-36)32-40(51-48(58)56(46)4)34-20-10-6-11-21-34)47-54-59-44(37-26-16-9-17-27-37)33-41(52-49(59)57(47)5)35-22-12-7-13-23-35/h6-33H,1-5H3/q+2/b45-31+
InChIKeyGBJIBINONLFFCZ-RKYKITMWSA-N
MW769.96 g/mol
LogP8.83
Rot. Bonds7

About 3-methyl-2-[(3E)-1-(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium

3-methyl-2-[(3E)-1-(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium (PubChem CID 75466483) has the molecular formula C50H43N9+2 and a molecular weight of 769.96 g/mol. Its IUPAC name is 3-methyl-2-[(3E)-1-(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium.

Molecular Properties

Compound Name3-methyl-2-[(3E)-1-(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
PubChem CID75466483
Molecular FormulaC50H43N9+2
Molecular Weight769.96 g/mol
Exact Mass769.36
IUPAC Name3-methyl-2-[(3E)-1-(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
SMILESCN1/C(=C/C=C(c2n[n+]3c(-c4ccccc4)cc(-c4ccccc4)nc3n2C)c2n[n+]3c(-c4ccccc4)cc(-c4ccccc4)nc3n2C)C(C)(C)c2ccccc21
InChIInChI=1S/C50H43N9/c1-50(2)39-28-18-19-29-42(39)55(3)45(50)31-30-38(46-53-58-43(36-24-14-8-15-25-36)32-40(51-48(58)56(46)4)34-20-10-6-11-21-34)47-54-59-44(37-26-16-9-17-27-37)33-41(52-49(59)57(47)5)35-22-12-7-13-23-35/h6-33H,1-5H3/q+2/b45-31+
InChIKeyGBJIBINONLFFCZ-RKYKITMWSA-N
XLogP8.83
TPSA72.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.96
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[(3E)-1-(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium with MolForge

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Related Compounds

7-methyl-5-phenyl-3-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]thiadiazolo[3,4-a]pyrimidin-8-ium
CID 4829586
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
N-naphthalen-2-yl-2-(1,3,3-trimethylindol-2-ylidene)ethanimine
CID 2830673
1,3,3-trimethyl-2-[3-(1,4,6-trimethylpyrimidin-1-ium-2-yl)prop-2-enylidene]indole
CID 59079268
dimethyl-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]azanium
CID 18526952
2-[3-fluoro-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-1,3,3-trimethylindole
CID 123315437
(2E,4E,6Z)-2-methyl-6-(1,3,3-trimethylindol-2-ylidene)hexa-2,4-dienal
CID 102091783
1,2-diphenyl-4-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazolidine-3,5-dione
CID 58473494
2-[(E,4E)-4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]iminopropanedinitrile
CID 5359173
(2Z)-N-(4-phenyldiazenylphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine
CID 30223942
1,3-dimethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium
CID 20594921
diphenyl-[(2E,5E)-5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
CID 76844547

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3E)-1-(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium?
The IUPAC name of 3-methyl-2-[(3E)-1-(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium (CID 75466483) is 3-methyl-2-[(3E)-1-(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium.
What is the SMILES notation for 3-methyl-2-[(3E)-1-(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium?
The canonical SMILES for 3-methyl-2-[(3E)-1-(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium is CN1/C(=C/C=C(c2n[n+]3c(-c4ccccc4)cc(-c4ccccc4)nc3n2C)c2n[n+]3c(-c4ccccc4)cc(-c4ccccc4)nc3n2C)C(C)(C)c2ccccc21.
What is the InChIKey of 3-methyl-2-[(3E)-1-(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium?
The InChIKey is GBJIBINONLFFCZ-RKYKITMWSA-N. The full InChI is InChI=1S/C50H43N9/c1-50(2)39-28-18-19-29-42(39)55(3)45(50)31-30-38(46-53-58-43(36-24-14-8-15-25-36)32-40(51-48(58)56(46)4)34-20-10-6-11-21-34)47-54-59-44(37-26-16-9-17-27-37)33-41(52-49(59)57(47)5)35-22-12-7-13-23-35/h6-33H,1-5H3/q+2/b45-31+.
What are the key properties of 3-methyl-2-[(3E)-1-(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium?
3-methyl-2-[(3E)-1-(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium has a molecular weight of 769.96 g/mol, XLogP of 8.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3E)-1-(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-2-yl)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium is sourced from PubChem (CID 75466483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).