4-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]aniline

C56H38N4O — CID 163850407

About 4-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]aniline

4-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]aniline (PubChem CID 163850407) has the molecular formula C56H38N4O and a molecular weight of 782.95 g/mol. Its IUPAC name is 4-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]aniline.

Molecular Properties

• Compound Name: 4-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]aniline
• PubChem CID: 163850407
• Molecular Formula: C56H38N4O
• Molecular Weight: 782.95 g/mol
• Exact Mass: 782.30
• IUPAC Name: 4-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]aniline
• SMILES: Nc1ccc(-c2cccc3c2Oc2ccccc2C32c3ccccc3-c3c2cc(-c2ccc(C4N=C(c5ccccc5)NC(c5ccccc5)=N4)cc2)c2ccccc32)cc1
• InChI: InChI=1S/C56H38N4O/c57-40-32-30-35(31-33-40)41-21-13-24-48-52(41)61-50-25-12-11-23-47(50)56(48)46-22-10-9-20-44(46)51-43-19-8-7-18-42(43)45(34-49(51)56)36-26-28-39(29-27-36)55-59-53(37-14-3-1-4-15-37)58-54(60-55)38-16-5-2-6-17-38/h1-34,55H,57H2,(H,58,59,60)
• InChIKey: OTWNPSWUKYYMLT-UHFFFAOYSA-N
• XLogP: 12.72
• TPSA: 72.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.95
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]aniline?

The IUPAC name of 4-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]aniline (CID 163850407) is 4-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]aniline.

What is the SMILES notation for 4-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]aniline?

The canonical SMILES for 4-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]aniline is Nc1ccc(-c2cccc3c2Oc2ccccc2C32c3ccccc3-c3c2cc(-c2ccc(C4N=C(c5ccccc5)NC(c5ccccc5)=N4)cc2)c2ccccc32)cc1.

What is the InChIKey of 4-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]aniline?

The InChIKey is OTWNPSWUKYYMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N4O/c57-40-32-30-35(31-33-40)41-21-13-24-48-52(41)61-50-25-12-11-23-47(50)56(48)46-22-10-9-20-44(46)51-43-19-8-7-18-42(43)45(34-49(51)56)36-26-28-39(29-27-36)55-59-53(37-14-3-1-4-15-37)58-54(60-55)38-16-5-2-6-17-38/h1-34,55H,57H2,(H,58,59,60).

What are the key properties of 4-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]aniline?

4-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]aniline has a molecular weight of 782.95 g/mol, XLogP of 12.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]aniline is sourced from PubChem (CID 163850407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).