1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium;3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium

C62H76N6+2 — CID 158948661

IUPAC1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium;3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium
SMILESCc1cc(-c2ccccc2)cc(C)c1-n1nc(C)[n+](C(C)C)c1-c1ccccc1C(C)C.Cc1nn(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c(-c2ccccc2C(C)C)[n+]1C(C)C
InChIInChI=1S/C33H42N3.C29H34N3/c1-21(2)28-17-13-14-18-29(28)33-35(24(7)8)25(9)34-36(33)32-30(22(3)4)19-27(20-31(32)23(5)6)26-15-11-10-12-16-26;1-19(2)26-15-11-12-16-27(26)29-31(20(3)4)23(7)30-32(29)28-21(5)17-25(18-22(28)6)24-13-9-8-10-14-24/h10-24H,1-9H3;8-20H,1-7H3/q2*+1
InChIKeyGPCRFHBTDBSMHQ-UHFFFAOYSA-N
MW905.33 g/mol
LogP15.88
Rot. Bonds12

About 1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium;3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium

1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium;3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium (PubChem CID 158948661) has the molecular formula C62H76N6+2 and a molecular weight of 905.33 g/mol. Its IUPAC name is 1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium;3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium;3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium
PubChem CID158948661
Molecular FormulaC62H76N6+2
Molecular Weight905.33 g/mol
Exact Mass904.61
IUPAC Name1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium;3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium
SMILESCc1cc(-c2ccccc2)cc(C)c1-n1nc(C)[n+](C(C)C)c1-c1ccccc1C(C)C.Cc1nn(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c(-c2ccccc2C(C)C)[n+]1C(C)C
InChIInChI=1S/C33H42N3.C29H34N3/c1-21(2)28-17-13-14-18-29(28)33-35(24(7)8)25(9)34-36(33)32-30(22(3)4)19-27(20-31(32)23(5)6)26-15-11-10-12-16-26;1-19(2)26-15-11-12-16-27(26)29-31(20(3)4)23(7)30-32(29)28-21(5)17-25(18-22(28)6)24-13-9-8-10-14-24/h10-24H,1-9H3;8-20H,1-7H3/q2*+1
InChIKeyGPCRFHBTDBSMHQ-UHFFFAOYSA-N
XLogP15.88
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.33
LogP ≤ 515.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium;3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium with MolForge

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Related Compounds

1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium
CID 140940385
3,4-dimethyl-5-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(3-methyldibenzofuran-4-yl)-1,2,4-triazol-4-ium;1-(2,6-dimethyl-4-phenylphenyl)-3,4-dimethyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium
CID 160836811
4-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenyl)imidazol-1-ium
CID 140940245
3-(3,5-dimethylphenyl)-1-(2,6-dimethyl-4-phenylphenyl)-4-methyl-5-(2-methylphenyl)-1,2,4-triazol-4-ium
CID 140855347
2-[4-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenol
CID 171438742
2-methyl-5-phenyl-1,3-di(propan-2-yl)benzene
CID 140720985
1-(2,6-dimethylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium
CID 140940248
1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 158086759
ethane;1-phenyl-2-propan-2-ylbenzene
CID 161308506
4-phenyl-1,2,6-tri(propan-2-yl)pyridin-1-ium
CID 3707188
1-methyl-2-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-3-phenylimidazol-1-ium
CID 123147889
2-(4-methylphenyl)-4-phenyl-1-propan-2-ylbenzene
CID 163504482

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium;3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium?
The IUPAC name of 1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium;3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium (CID 158948661) is 1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium;3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium.
What is the SMILES notation for 1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium;3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium?
The canonical SMILES for 1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium;3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium is Cc1cc(-c2ccccc2)cc(C)c1-n1nc(C)[n+](C(C)C)c1-c1ccccc1C(C)C.Cc1nn(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c(-c2ccccc2C(C)C)[n+]1C(C)C.
What is the InChIKey of 1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium;3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium?
The InChIKey is GPCRFHBTDBSMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N3.C29H34N3/c1-21(2)28-17-13-14-18-29(28)33-35(24(7)8)25(9)34-36(33)32-30(22(3)4)19-27(20-31(32)23(5)6)26-15-11-10-12-16-26;1-19(2)26-15-11-12-16-27(26)29-31(20(3)4)23(7)30-32(29)28-21(5)17-25(18-22(28)6)24-13-9-8-10-14-24/h10-24H,1-9H3;8-20H,1-7H3/q2*+1.
What are the key properties of 1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium;3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium?
1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium;3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium has a molecular weight of 905.33 g/mol, XLogP of 15.88, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-4-phenylphenyl)-3-methyl-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium;3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-propan-2-yl-5-(2-propan-2-ylphenyl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 158948661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).