(2E)-2-[(Z)-but-2-enylidene]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methylidene-3-phenyl-5a,10a-dihydro-[1]benzofuro[2,3-e]indole

C40H30N4O — CID 174370587

About (2E)-2-[(Z)-but-2-enylidene]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methylidene-3-phenyl-5a,10a-dihydro-[1]benzofuro[2,3-e]indole

(2E)-2-[(Z)-but-2-enylidene]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methylidene-3-phenyl-5a,10a-dihydro-[1]benzofuro[2,3-e]indole (PubChem CID 174370587) has the molecular formula C40H30N4O and a molecular weight of 582.71 g/mol. Its IUPAC name is (2E)-2-[(Z)-but-2-enylidene]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methylidene-3-phenyl-5a,10a-dihydro-[1]benzofuro[2,3-e]indole.

Molecular Properties

• Compound Name: (2E)-2-[(Z)-but-2-enylidene]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methylidene-3-phenyl-5a,10a-dihydro-[1]benzofuro[2,3-e]indole
• PubChem CID: 174370587
• Molecular Formula: C40H30N4O
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.24
• IUPAC Name: (2E)-2-[(Z)-but-2-enylidene]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methylidene-3-phenyl-5a,10a-dihydro-[1]benzofuro[2,3-e]indole
• SMILES: C=c1c2c(n(-c3ccccc3)/c1=C/C=C\C)C=CC1c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3OC21
• InChI: InChI=1S/C40H30N4O/c1-3-4-20-33-26(2)36-34(44(33)30-18-12-7-13-19-30)23-22-31-32-25-29(21-24-35(32)45-37(31)36)40-42-38(27-14-8-5-9-15-27)41-39(43-40)28-16-10-6-11-17-28/h3-25,31,37H,2H2,1H3/b4-3-,33-20+
• InChIKey: WPDWPHRVBXVBBC-TZEOGGCISA-N
• XLogP: 7.67
• TPSA: 52.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(Z)-but-2-enylidene]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methylidene-3-phenyl-5a,10a-dihydro-[1]benzofuro[2,3-e]indole?

The IUPAC name of (2E)-2-[(Z)-but-2-enylidene]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methylidene-3-phenyl-5a,10a-dihydro-[1]benzofuro[2,3-e]indole (CID 174370587) is (2E)-2-[(Z)-but-2-enylidene]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methylidene-3-phenyl-5a,10a-dihydro-[1]benzofuro[2,3-e]indole.

What is the SMILES notation for (2E)-2-[(Z)-but-2-enylidene]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methylidene-3-phenyl-5a,10a-dihydro-[1]benzofuro[2,3-e]indole?

The canonical SMILES for (2E)-2-[(Z)-but-2-enylidene]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methylidene-3-phenyl-5a,10a-dihydro-[1]benzofuro[2,3-e]indole is C=c1c2c(n(-c3ccccc3)/c1=C/C=C\C)C=CC1c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3OC21.

What is the InChIKey of (2E)-2-[(Z)-but-2-enylidene]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methylidene-3-phenyl-5a,10a-dihydro-[1]benzofuro[2,3-e]indole?

The InChIKey is WPDWPHRVBXVBBC-TZEOGGCISA-N. The full InChI is InChI=1S/C40H30N4O/c1-3-4-20-33-26(2)36-34(44(33)30-18-12-7-13-19-30)23-22-31-32-25-29(21-24-35(32)45-37(31)36)40-42-38(27-14-8-5-9-15-27)41-39(43-40)28-16-10-6-11-17-28/h3-25,31,37H,2H2,1H3/b4-3-,33-20+.

What are the key properties of (2E)-2-[(Z)-but-2-enylidene]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methylidene-3-phenyl-5a,10a-dihydro-[1]benzofuro[2,3-e]indole?

(2E)-2-[(Z)-but-2-enylidene]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methylidene-3-phenyl-5a,10a-dihydro-[1]benzofuro[2,3-e]indole has a molecular weight of 582.71 g/mol, XLogP of 7.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(Z)-but-2-enylidene]-7-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-methylidene-3-phenyl-5a,10a-dihydro-[1]benzofuro[2,3-e]indole is sourced from PubChem (CID 174370587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).