5-[4-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]benzene-1,3-dicarbonitrile

C54H31N5O — CID 146362301

About 5-[4-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]benzene-1,3-dicarbonitrile

5-[4-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]benzene-1,3-dicarbonitrile (PubChem CID 146362301) has the molecular formula C54H31N5O and a molecular weight of 765.88 g/mol. Its IUPAC name is 5-[4-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[4-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]benzene-1,3-dicarbonitrile
• PubChem CID: 146362301
• Molecular Formula: C54H31N5O
• Molecular Weight: 765.88 g/mol
• Exact Mass: 765.25
• IUPAC Name: 5-[4-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(-c2ccc(-c3cccc4c3Oc3c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cccc3C43c4ccccc4-c4ccccc43)cc2)c1
• InChI: InChI=1S/C54H31N5O/c55-32-34-29-35(33-56)31-40(30-34)36-25-27-37(28-26-36)41-19-11-23-47-49(41)60-50-44(53-58-51(38-13-3-1-4-14-38)57-52(59-53)39-15-5-2-6-16-39)20-12-24-48(50)54(47)45-21-9-7-17-42(45)43-18-8-10-22-46(43)54/h1-31H
• InChIKey: RXDQIJIRVMEMOV-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 95.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.88
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[4-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]benzene-1,3-dicarbonitrile (CID 146362301) is 5-[4-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[4-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[4-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2ccc(-c3cccc4c3Oc3c(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cccc3C43c4ccccc4-c4ccccc43)cc2)c1.

What is the InChIKey of 5-[4-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]benzene-1,3-dicarbonitrile?

The InChIKey is RXDQIJIRVMEMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N5O/c55-32-34-29-35(33-56)31-40(30-34)36-25-27-37(28-26-36)41-19-11-23-47-49(41)60-50-44(53-58-51(38-13-3-1-4-14-38)57-52(59-53)39-15-5-2-6-16-39)20-12-24-48(50)54(47)45-21-9-7-17-42(45)43-18-8-10-22-46(43)54/h1-31H.

What are the key properties of 5-[4-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]benzene-1,3-dicarbonitrile?

5-[4-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 765.88 g/mol, XLogP of 12.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 146362301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).