4-[(E,4Z)-4-[6-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-1,2,3-trimethylquinoline;(2E)-1-(2-ethylhexyl)-5-methoxy-2-[(E,4Z)-4-[6-(2-methoxyphenyl)-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-3,3-dimethylindole

C73H76N12O3 — CID 90960739

About 4-[(E,4Z)-4-[6-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-1,2,3-trimethylquinoline;(2E)-1-(2-ethylhexyl)-5-methoxy-2-[(E,4Z)-4-[6-(2-methoxyphenyl)-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-3,3-dimethylindole

4-[(E,4Z)-4-[6-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-1,2,3-trimethylquinoline;(2E)-1-(2-ethylhexyl)-5-methoxy-2-[(E,4Z)-4-[6-(2-methoxyphenyl)-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-3,3-dimethylindole (PubChem CID 90960739) has the molecular formula C73H76N12O3 and a molecular weight of 1169.49 g/mol. Its IUPAC name is 4-[(E,4Z)-4-[6-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-1,2,3-trimethylquinoline;(2E)-1-(2-ethylhexyl)-5-methoxy-2-[(E,4Z)-4-[6-(2-methoxyphenyl)-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-3,3-dimethylindole.

Molecular Properties

• Compound Name: 4-[(E,4Z)-4-[6-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-1,2,3-trimethylquinoline;(2E)-1-(2-ethylhexyl)-5-methoxy-2-[(E,4Z)-4-[6-(2-methoxyphenyl)-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-3,3-dimethylindole
• PubChem CID: 90960739
• Molecular Formula: C73H76N12O3
• Molecular Weight: 1169.49 g/mol
• Exact Mass: 1168.62
• IUPAC Name: 4-[(E,4Z)-4-[6-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-1,2,3-trimethylquinoline;(2E)-1-(2-ethylhexyl)-5-methoxy-2-[(E,4Z)-4-[6-(2-methoxyphenyl)-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-3,3-dimethylindole
• SMILES: CCCCC(CC)CN1/C(=C/C=C/C=c2/c(-c3ccccc3OC)nn3c(-c4cnccn4)nnc23)C(C)(C)c2cc(OC)ccc21.COc1ccccc1-c1nnc2/c(=C\C=C\C=C3C(C)=C(C)N(C)c4ccccc43)c(-c3ccc(C)cc3C)nn12
• InChI: InChI=1S/C38H43N7O2.C35H33N5O/c1-7-9-14-26(8-2)25-44-32-20-19-27(46-5)23-30(32)38(3,4)34(44)18-13-11-16-29-35(28-15-10-12-17-33(28)47-6)43-45-36(29)41-42-37(45)31-24-39-21-22-40-31;1-22-19-20-26(23(2)21-22)33-30(35-37-36-34(40(35)38-33)29-15-10-12-18-32(29)41-6)16-8-7-13-27-24(3)25(4)39(5)31-17-11-9-14-28(27)31/h10-13,15-24,26H,7-9,14,25H2,1-6H3;7-21H,1-6H3/b13-11+,29-16-,34-18+;8-7+,27-13?,30-16-
• InChIKey: PADXNEONAUAQDM-ZFKRHPJBSA-N
• XLogP: 14.19
• TPSA: 146.11 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.49
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[(E,4Z)-4-[6-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-1,2,3-trimethylquinoline;(2E)-1-(2-ethylhexyl)-5-methoxy-2-[(E,4Z)-4-[6-(2-methoxyphenyl)-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-3,3-dimethylindole?

The IUPAC name of 4-[(E,4Z)-4-[6-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-1,2,3-trimethylquinoline;(2E)-1-(2-ethylhexyl)-5-methoxy-2-[(E,4Z)-4-[6-(2-methoxyphenyl)-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-3,3-dimethylindole (CID 90960739) is 4-[(E,4Z)-4-[6-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-1,2,3-trimethylquinoline;(2E)-1-(2-ethylhexyl)-5-methoxy-2-[(E,4Z)-4-[6-(2-methoxyphenyl)-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-3,3-dimethylindole.

What is the SMILES notation for 4-[(E,4Z)-4-[6-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-1,2,3-trimethylquinoline;(2E)-1-(2-ethylhexyl)-5-methoxy-2-[(E,4Z)-4-[6-(2-methoxyphenyl)-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-3,3-dimethylindole?

The canonical SMILES for 4-[(E,4Z)-4-[6-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-1,2,3-trimethylquinoline;(2E)-1-(2-ethylhexyl)-5-methoxy-2-[(E,4Z)-4-[6-(2-methoxyphenyl)-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-3,3-dimethylindole is CCCCC(CC)CN1/C(=C/C=C/C=c2/c(-c3ccccc3OC)nn3c(-c4cnccn4)nnc23)C(C)(C)c2cc(OC)ccc21.COc1ccccc1-c1nnc2/c(=C\C=C\C=C3C(C)=C(C)N(C)c4ccccc43)c(-c3ccc(C)cc3C)nn12.

What is the InChIKey of 4-[(E,4Z)-4-[6-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-1,2,3-trimethylquinoline;(2E)-1-(2-ethylhexyl)-5-methoxy-2-[(E,4Z)-4-[6-(2-methoxyphenyl)-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-3,3-dimethylindole?

The InChIKey is PADXNEONAUAQDM-ZFKRHPJBSA-N. The full InChI is InChI=1S/C38H43N7O2.C35H33N5O/c1-7-9-14-26(8-2)25-44-32-20-19-27(46-5)23-30(32)38(3,4)34(44)18-13-11-16-29-35(28-15-10-12-17-33(28)47-6)43-45-36(29)41-42-37(45)31-24-39-21-22-40-31;1-22-19-20-26(23(2)21-22)33-30(35-37-36-34(40(35)38-33)29-15-10-12-18-32(29)41-6)16-8-7-13-27-24(3)25(4)39(5)31-17-11-9-14-28(27)31/h10-13,15-24,26H,7-9,14,25H2,1-6H3;7-21H,1-6H3/b13-11+,29-16-,34-18+;8-7+,27-13?,30-16-.

What are the key properties of 4-[(E,4Z)-4-[6-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-1,2,3-trimethylquinoline;(2E)-1-(2-ethylhexyl)-5-methoxy-2-[(E,4Z)-4-[6-(2-methoxyphenyl)-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-3,3-dimethylindole?

4-[(E,4Z)-4-[6-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-1,2,3-trimethylquinoline;(2E)-1-(2-ethylhexyl)-5-methoxy-2-[(E,4Z)-4-[6-(2-methoxyphenyl)-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-3,3-dimethylindole has a molecular weight of 1169.49 g/mol, XLogP of 14.19, 17 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E,4Z)-4-[6-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-1,2,3-trimethylquinoline;(2E)-1-(2-ethylhexyl)-5-methoxy-2-[(E,4Z)-4-[6-(2-methoxyphenyl)-3-pyrazin-2-ylpyrazolo[5,1-c][1,2,4]triazol-7-ylidene]but-2-enylidene]-3,3-dimethylindole is sourced from PubChem (CID 90960739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).