3-[4-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

C54H36N4O — CID 155068009

About 3-[4-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

3-[4-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 155068009) has the molecular formula C54H36N4O and a molecular weight of 756.91 g/mol. Its IUPAC name is 3-[4-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 155068009
• Molecular Formula: C54H36N4O
• Molecular Weight: 756.91 g/mol
• Exact Mass: 756.29
• IUPAC Name: 3-[4-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: C=C/C=C\C1=C(C)C2(c3ccccc3O1)c1ccccc1-c1ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccc(C#N)c6)cc5)n4)cc3)cc12
• InChI: InChI=1S/C54H36N4O/c1-3-4-20-49-35(2)54(47-19-10-11-21-50(47)59-49)46-18-9-8-17-44(46)45-31-30-43(33-48(45)54)38-24-28-41(29-25-38)53-57-51(39-14-6-5-7-15-39)56-52(58-53)40-26-22-37(23-27-40)42-16-12-13-36(32-42)34-55/h3-33H,1H2,2H3/b20-4-
• InChIKey: RONYDYYLUAVMCY-YQLNASGTSA-N
• XLogP: 12.80
• TPSA: 71.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.91
LogP ≤ 5	12.80
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 3-[4-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The IUPAC name of 3-[4-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 155068009) is 3-[4-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

What is the SMILES notation for 3-[4-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The canonical SMILES for 3-[4-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is C=C/C=C\C1=C(C)C2(c3ccccc3O1)c1ccccc1-c1ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6cccc(C#N)c6)cc5)n4)cc3)cc12.

What is the InChIKey of 3-[4-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The InChIKey is RONYDYYLUAVMCY-YQLNASGTSA-N. The full InChI is InChI=1S/C54H36N4O/c1-3-4-20-49-35(2)54(47-19-10-11-21-50(47)59-49)46-18-9-8-17-44(46)45-31-30-43(33-48(45)54)38-24-28-41(29-25-38)53-57-51(39-14-6-5-7-15-39)56-52(58-53)40-26-22-37(23-27-40)42-16-12-13-36(32-42)34-55/h3-33H,1H2,2H3/b20-4-.

What are the key properties of 3-[4-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

3-[4-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 756.91 g/mol, XLogP of 12.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methylspiro[chromene-4,9'-fluorene]-2'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 155068009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).