buta-1,3-diene;2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine

C55H39N3S — CID 142425240

About buta-1,3-diene;2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine

buta-1,3-diene;2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine (PubChem CID 142425240) has the molecular formula C55H39N3S and a molecular weight of 774.01 g/mol. Its IUPAC name is buta-1,3-diene;2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: buta-1,3-diene;2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
• PubChem CID: 142425240
• Molecular Formula: C55H39N3S
• Molecular Weight: 774.01 g/mol
• Exact Mass: 773.29
• IUPAC Name: buta-1,3-diene;2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
• SMILES: C=CC=C.c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7cccc8c7sc7ccccc78)cc6)n5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C51H33N3S.C4H6/c1-3-10-34(11-4-1)35-18-20-36(21-19-35)37-22-24-38(25-23-37)39-26-30-42(31-27-39)50-52-49(41-12-5-2-6-13-41)53-51(54-50)43-32-28-40(29-33-43)44-15-9-16-46-45-14-7-8-17-47(45)55-48(44)46;1-3-4-2/h1-33H;3-4H,1-2H2
• InChIKey: NQAUZCHZOSFFTP-UHFFFAOYSA-N
• XLogP: 15.27
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.01
LogP ≤ 5	15.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine?

The IUPAC name of buta-1,3-diene;2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine (CID 142425240) is buta-1,3-diene;2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine.

What is the SMILES notation for buta-1,3-diene;2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine?

The canonical SMILES for buta-1,3-diene;2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine is C=CC=C.c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7cccc8c7sc7ccccc78)cc6)n5)cc4)cc3)cc2)cc1.

What is the InChIKey of buta-1,3-diene;2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine?

The InChIKey is NQAUZCHZOSFFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3S.C4H6/c1-3-10-34(11-4-1)35-18-20-36(21-19-35)37-22-24-38(25-23-37)39-26-30-42(31-27-39)50-52-49(41-12-5-2-6-13-41)53-51(54-50)43-32-28-40(29-33-43)44-15-9-16-46-45-14-7-8-17-47(45)55-48(44)46;1-3-4-2/h1-33H;3-4H,1-2H2.

What are the key properties of buta-1,3-diene;2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine?

buta-1,3-diene;2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine has a molecular weight of 774.01 g/mol, XLogP of 15.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for buta-1,3-diene;2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 142425240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).