8-[[3-[(2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)methylidene]cyclohexen-1-yl]methylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium

C50H45O2+ — CID 76619874

About 8-[[3-[(2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)methylidene]cyclohexen-1-yl]methylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium

8-[[3-[(2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)methylidene]cyclohexen-1-yl]methylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium (PubChem CID 76619874) has the molecular formula C50H45O2+ and a molecular weight of 677.91 g/mol. Its IUPAC name is 8-[[3-[(2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)methylidene]cyclohexen-1-yl]methylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium.

Molecular Properties

• Compound Name: 8-[[3-[(2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)methylidene]cyclohexen-1-yl]methylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium
• PubChem CID: 76619874
• Molecular Formula: C50H45O2+
• Molecular Weight: 677.91 g/mol
• Exact Mass: 677.34
• IUPAC Name: 8-[[3-[(2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)methylidene]cyclohexen-1-yl]methylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium
• SMILES: C1=C(C=C2CCCc3c(-c4ccccc4)cc(-c4ccccc4)[o+]c32)CCCC1=CC1CCCC2=C(c3ccccc3)C=C(c3ccccc3)OC21
• InChI: InChI=1S/C50H45O2/c1-5-18-37(19-6-1)45-33-47(39-22-9-3-10-23-39)51-49-41(26-14-28-43(45)49)31-35-16-13-17-36(30-35)32-42-27-15-29-44-46(38-20-7-2-8-21-38)34-48(52-50(42)44)40-24-11-4-12-25-40/h1-12,18-25,30-34,41,49H,13-17,26-29H2/q+1
• InChIKey: WRLQAMLJXOFJTF-UHFFFAOYSA-N
• XLogP: 13.34
• TPSA: 20.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.91
LogP ≤ 5	13.34
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'}

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[(2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)methylidene]cyclohexen-1-yl]methylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium?

The IUPAC name of 8-[[3-[(2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)methylidene]cyclohexen-1-yl]methylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium (CID 76619874) is 8-[[3-[(2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)methylidene]cyclohexen-1-yl]methylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium.

What is the SMILES notation for 8-[[3-[(2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)methylidene]cyclohexen-1-yl]methylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium?

The canonical SMILES for 8-[[3-[(2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)methylidene]cyclohexen-1-yl]methylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium is C1=C(C=C2CCCc3c(-c4ccccc4)cc(-c4ccccc4)[o+]c32)CCCC1=CC1CCCC2=C(c3ccccc3)C=C(c3ccccc3)OC21.

What is the InChIKey of 8-[[3-[(2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)methylidene]cyclohexen-1-yl]methylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium?

The InChIKey is WRLQAMLJXOFJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45O2/c1-5-18-37(19-6-1)45-33-47(39-22-9-3-10-23-39)51-49-41(26-14-28-43(45)49)31-35-16-13-17-36(30-35)32-42-27-15-29-44-46(38-20-7-2-8-21-38)34-48(52-50(42)44)40-24-11-4-12-25-40/h1-12,18-25,30-34,41,49H,13-17,26-29H2/q+1.

What are the key properties of 8-[[3-[(2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)methylidene]cyclohexen-1-yl]methylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium?

8-[[3-[(2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)methylidene]cyclohexen-1-yl]methylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium has a molecular weight of 677.91 g/mol, XLogP of 13.34, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-[(2,4-diphenyl-6,7,8,8a-tetrahydro-5H-chromen-8-yl)methylidene]cyclohexen-1-yl]methylidene]-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium is sourced from PubChem (CID 76619874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).