3-methyl-2-[(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium

C37H30N8+2 — CID 563508

IUPAC3-methyl-2-[(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium
SMILESC[n+]1c(Cc2nn3c(-c4ccccc4)cc(-c4ccccc4)nc3[n+]2C)nn2c(-c3ccccc3)cc(-c3ccccc3)nc21
InChIInChI=1S/C37H30N8/c1-42-34(40-44-32(28-19-11-5-12-20-28)23-30(38-36(42)44)26-15-7-3-8-16-26)25-35-41-45-33(29-21-13-6-14-22-29)24-31(39-37(45)43(35)2)27-17-9-4-10-18-27/h3-24H,25H2,1-2H3/q+2
InChIKeyRZCBCRDPPPSKDQ-UHFFFAOYSA-N
MW586.70 g/mol
LogP5.68
Rot. Bonds6

About 3-methyl-2-[(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium

3-methyl-2-[(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium (PubChem CID 563508) has the molecular formula C37H30N8+2 and a molecular weight of 586.70 g/mol. Its IUPAC name is 3-methyl-2-[(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium.

Molecular Properties

Compound Name3-methyl-2-[(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium
PubChem CID563508
Molecular FormulaC37H30N8+2
Molecular Weight586.70 g/mol
Exact Mass586.26
IUPAC Name3-methyl-2-[(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium
SMILESC[n+]1c(Cc2nn3c(-c4ccccc4)cc(-c4ccccc4)nc3[n+]2C)nn2c(-c3ccccc3)cc(-c3ccccc3)nc21
InChIInChI=1S/C37H30N8/c1-42-34(40-44-32(28-19-11-5-12-20-28)23-30(38-36(42)44)26-15-7-3-8-16-26)25-35-41-45-33(29-21-13-6-14-22-29)24-31(39-37(45)43(35)2)27-17-9-4-10-18-27/h3-24H,25H2,1-2H3/q+2
InChIKeyRZCBCRDPPPSKDQ-UHFFFAOYSA-N
XLogP5.68
TPSA68.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium?
The IUPAC name of 3-methyl-2-[(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium (CID 563508) is 3-methyl-2-[(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium.
What is the SMILES notation for 3-methyl-2-[(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium?
The canonical SMILES for 3-methyl-2-[(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium is C[n+]1c(Cc2nn3c(-c4ccccc4)cc(-c4ccccc4)nc3[n+]2C)nn2c(-c3ccccc3)cc(-c3ccccc3)nc21.
What is the InChIKey of 3-methyl-2-[(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium?
The InChIKey is RZCBCRDPPPSKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N8/c1-42-34(40-44-32(28-19-11-5-12-20-28)23-30(38-36(42)44)26-15-7-3-8-16-26)25-35-41-45-33(29-21-13-6-14-22-29)24-31(39-37(45)43(35)2)27-17-9-4-10-18-27/h3-24H,25H2,1-2H3/q+2.
What are the key properties of 3-methyl-2-[(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium?
3-methyl-2-[(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium has a molecular weight of 586.70 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-methyl-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium-2-yl)methyl]-5,7-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-3-ium is sourced from PubChem (CID 563508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).