2-[4-[10-[(1Z)-buta-1,3-dienyl]-11-methylspiro[benzo[c]xanthene-7,9'-fluorene]-1'-yl]phenyl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine

C61H39N3O2 — CID 166650812

About 2-[4-[10-[(1Z)-buta-1,3-dienyl]-11-methylspiro[benzo[c]xanthene-7,9'-fluorene]-1'-yl]phenyl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine

2-[4-[10-[(1Z)-buta-1,3-dienyl]-11-methylspiro[benzo[c]xanthene-7,9'-fluorene]-1'-yl]phenyl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine (PubChem CID 166650812) has the molecular formula C61H39N3O2 and a molecular weight of 846.00 g/mol. Its IUPAC name is 2-[4-[10-[(1Z)-buta-1,3-dienyl]-11-methylspiro[benzo[c]xanthene-7,9'-fluorene]-1'-yl]phenyl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[10-[(1Z)-buta-1,3-dienyl]-11-methylspiro[benzo[c]xanthene-7,9'-fluorene]-1'-yl]phenyl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 166650812
• Molecular Formula: C61H39N3O2
• Molecular Weight: 846.00 g/mol
• Exact Mass: 845.30
• IUPAC Name: 2-[4-[10-[(1Z)-buta-1,3-dienyl]-11-methylspiro[benzo[c]xanthene-7,9'-fluorene]-1'-yl]phenyl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine
• SMILES: C=C/C=C\c1ccc2c(c1C)Oc1c(ccc3ccccc13)C21c2ccccc2-c2cccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5oc5ccccc56)n4)cc3)c21
• InChI: InChI=1S/C61H39N3O2/c1-3-4-16-38-33-35-51-55(37(38)2)66-57-44-20-9-8-17-39(44)34-36-52(57)61(51)50-27-12-10-21-45(50)47-24-14-23-43(54(47)61)40-29-31-42(32-30-40)59-62-58(41-18-6-5-7-19-41)63-60(64-59)49-26-15-25-48-46-22-11-13-28-53(46)65-56(48)49/h3-36H,1H2,2H3/b16-4-
• InChIKey: XXZKKINJTSIZJJ-XRVIQIRUSA-N
• XLogP: 15.57
• TPSA: 61.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.00
LogP ≤ 5	15.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-[(1Z)-buta-1,3-dienyl]-11-methylspiro[benzo[c]xanthene-7,9'-fluorene]-1'-yl]phenyl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-[4-[10-[(1Z)-buta-1,3-dienyl]-11-methylspiro[benzo[c]xanthene-7,9'-fluorene]-1'-yl]phenyl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine (CID 166650812) is 2-[4-[10-[(1Z)-buta-1,3-dienyl]-11-methylspiro[benzo[c]xanthene-7,9'-fluorene]-1'-yl]phenyl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-[4-[10-[(1Z)-buta-1,3-dienyl]-11-methylspiro[benzo[c]xanthene-7,9'-fluorene]-1'-yl]phenyl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-[10-[(1Z)-buta-1,3-dienyl]-11-methylspiro[benzo[c]xanthene-7,9'-fluorene]-1'-yl]phenyl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine is C=C/C=C\c1ccc2c(c1C)Oc1c(ccc3ccccc13)C21c2ccccc2-c2cccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5oc5ccccc56)n4)cc3)c21.

What is the InChIKey of 2-[4-[10-[(1Z)-buta-1,3-dienyl]-11-methylspiro[benzo[c]xanthene-7,9'-fluorene]-1'-yl]phenyl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine?

The InChIKey is XXZKKINJTSIZJJ-XRVIQIRUSA-N. The full InChI is InChI=1S/C61H39N3O2/c1-3-4-16-38-33-35-51-55(37(38)2)66-57-44-20-9-8-17-39(44)34-36-52(57)61(51)50-27-12-10-21-45(50)47-24-14-23-43(54(47)61)40-29-31-42(32-30-40)59-62-58(41-18-6-5-7-19-41)63-60(64-59)49-26-15-25-48-46-22-11-13-28-53(46)65-56(48)49/h3-36H,1H2,2H3/b16-4-.

What are the key properties of 2-[4-[10-[(1Z)-buta-1,3-dienyl]-11-methylspiro[benzo[c]xanthene-7,9'-fluorene]-1'-yl]phenyl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine?

2-[4-[10-[(1Z)-buta-1,3-dienyl]-11-methylspiro[benzo[c]xanthene-7,9'-fluorene]-1'-yl]phenyl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine has a molecular weight of 846.00 g/mol, XLogP of 15.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[10-[(1Z)-buta-1,3-dienyl]-11-methylspiro[benzo[c]xanthene-7,9'-fluorene]-1'-yl]phenyl]-4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 166650812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).