6-methyl-8-[5-(6-methyl-2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)penta-2,4-dienylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium

C49H45O2+ — CID 72520922

About 6-methyl-8-[5-(6-methyl-2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)penta-2,4-dienylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium

6-methyl-8-[5-(6-methyl-2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)penta-2,4-dienylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium (PubChem CID 72520922) has the molecular formula C49H45O2+ and a molecular weight of 665.90 g/mol. Its IUPAC name is 6-methyl-8-[5-(6-methyl-2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)penta-2,4-dienylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium.

Molecular Properties

• Compound Name: 6-methyl-8-[5-(6-methyl-2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)penta-2,4-dienylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium
• PubChem CID: 72520922
• Molecular Formula: C49H45O2+
• Molecular Weight: 665.90 g/mol
• Exact Mass: 665.34
• IUPAC Name: 6-methyl-8-[5-(6-methyl-2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)penta-2,4-dienylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium
• SMILES: CC1CC(=CC=CC=CC2CC(C)CC3=C(c4ccccc4)C=C(c4ccccc4)OC32)c2[o+]c(-c3ccccc3)cc(-c3ccccc3)c2C1
• InChI: InChI=1S/C49H45O2/c1-34-28-40(48-44(30-34)42(36-18-8-3-9-19-36)32-46(50-48)38-22-12-5-13-23-38)26-16-7-17-27-41-29-35(2)31-45-43(37-20-10-4-11-21-37)33-47(51-49(41)45)39-24-14-6-15-25-39/h3-27,32-35,40,48H,28-31H2,1-2H3/q+1
• InChIKey: DOWSBDWOUPSPJZ-UHFFFAOYSA-N
• XLogP: 12.91
• TPSA: 20.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.90
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methyl-8-[5-(6-methyl-2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)penta-2,4-dienylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium?

The IUPAC name of 6-methyl-8-[5-(6-methyl-2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)penta-2,4-dienylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium (CID 72520922) is 6-methyl-8-[5-(6-methyl-2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)penta-2,4-dienylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium.

What is the SMILES notation for 6-methyl-8-[5-(6-methyl-2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)penta-2,4-dienylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium?

The canonical SMILES for 6-methyl-8-[5-(6-methyl-2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)penta-2,4-dienylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium is CC1CC(=CC=CC=CC2CC(C)CC3=C(c4ccccc4)C=C(c4ccccc4)OC32)c2[o+]c(-c3ccccc3)cc(-c3ccccc3)c2C1.

What is the InChIKey of 6-methyl-8-[5-(6-methyl-2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)penta-2,4-dienylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium?

The InChIKey is DOWSBDWOUPSPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45O2/c1-34-28-40(48-44(30-34)42(36-18-8-3-9-19-36)32-46(50-48)38-22-12-5-13-23-38)26-16-7-17-27-41-29-35(2)31-45-43(37-20-10-4-11-21-37)33-47(51-49(41)45)39-24-14-6-15-25-39/h3-27,32-35,40,48H,28-31H2,1-2H3/q+1.

What are the key properties of 6-methyl-8-[5-(6-methyl-2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)penta-2,4-dienylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium?

6-methyl-8-[5-(6-methyl-2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)penta-2,4-dienylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium has a molecular weight of 665.90 g/mol, XLogP of 12.91, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-8-[5-(6-methyl-2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)penta-2,4-dienylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium is sourced from PubChem (CID 72520922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).