3-amino-5-[4'-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile

C47H31N5O — CID 139476567

About 3-amino-5-[4'-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile

3-amino-5-[4'-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile (PubChem CID 139476567) has the molecular formula C47H31N5O and a molecular weight of 681.80 g/mol. Its IUPAC name is 3-amino-5-[4'-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-amino-5-[4'-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
• PubChem CID: 139476567
• Molecular Formula: C47H31N5O
• Molecular Weight: 681.80 g/mol
• Exact Mass: 681.25
• IUPAC Name: 3-amino-5-[4'-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
• SMILES: N#Cc1cc(N)cc(-c2cccc3c2-c2ccccc2C32c3ccccc3Oc3c(C4=NC(c5ccccc5)N=C(c5ccccc5)N4)cccc32)c1
• InChI: InChI=1S/C47H31N5O/c48-28-29-25-32(27-33(49)26-29)34-18-11-22-39-42(34)35-17-7-8-20-37(35)47(39)38-21-9-10-24-41(38)53-43-36(19-12-23-40(43)47)46-51-44(30-13-3-1-4-14-30)50-45(52-46)31-15-5-2-6-16-31/h1-27,44H,49H2,(H,50,51,52)
• InChIKey: XYETYMDWKKNGLU-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 95.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.80
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-amino-5-[4'-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile (CID 139476567) is 3-amino-5-[4'-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile.

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

The canonical SMILES for 3-amino-5-[4'-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile is N#Cc1cc(N)cc(-c2cccc3c2-c2ccccc2C32c3ccccc3Oc3c(C4=NC(c5ccccc5)N=C(c5ccccc5)N4)cccc32)c1.

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

The InChIKey is XYETYMDWKKNGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N5O/c48-28-29-25-32(27-33(49)26-29)34-18-11-22-39-42(34)35-17-7-8-20-37(35)47(39)38-21-9-10-24-41(38)53-43-36(19-12-23-40(43)47)46-51-44(30-13-3-1-4-14-30)50-45(52-46)31-15-5-2-6-16-31/h1-27,44H,49H2,(H,50,51,52).

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

3-amino-5-[4'-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile has a molecular weight of 681.80 g/mol, XLogP of 9.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[4'-(4,6-diphenyl-1,4-dihydro-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile is sourced from PubChem (CID 139476567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).