2-[9-[4-[4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole

C47H30N4OS — CID 167250347

About 2-[9-[4-[4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole

2-[9-[4-[4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole (PubChem CID 167250347) has the molecular formula C47H30N4OS and a molecular weight of 698.85 g/mol. Its IUPAC name is 2-[9-[4-[4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[9-[4-[4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
• PubChem CID: 167250347
• Molecular Formula: C47H30N4OS
• Molecular Weight: 698.85 g/mol
• Exact Mass: 698.21
• IUPAC Name: 2-[9-[4-[4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole
• SMILES: C#C/C=C\C(=C/C)c1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cccc4sc5c(-c6nc7ccccc7o6)cccc5c34)n2)cc1
• InChI: InChI=1S/C47H30N4OS/c1-3-5-13-30(4-2)32-22-26-34(27-23-32)44-49-45(35-28-24-33(25-29-35)31-14-7-6-8-15-31)51-46(50-44)37-17-12-21-41-42(37)36-16-11-18-38(43(36)53-41)47-48-39-19-9-10-20-40(39)52-47/h1,4-29H,2H3/b13-5-,30-4+
• InChIKey: ATPGQPGBZVSSFR-AMLJRJIJSA-N
• XLogP: 12.31
• TPSA: 64.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.85
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-[4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole?

The IUPAC name of 2-[9-[4-[4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole (CID 167250347) is 2-[9-[4-[4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[9-[4-[4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[9-[4-[4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole is C#C/C=C\C(=C/C)c1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cccc4sc5c(-c6nc7ccccc7o6)cccc5c34)n2)cc1.

What is the InChIKey of 2-[9-[4-[4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole?

The InChIKey is ATPGQPGBZVSSFR-AMLJRJIJSA-N. The full InChI is InChI=1S/C47H30N4OS/c1-3-5-13-30(4-2)32-22-26-34(27-23-32)44-49-45(35-28-24-33(25-29-35)31-14-7-6-8-15-31)51-46(50-44)37-17-12-21-41-42(37)36-16-11-18-38(43(36)53-41)47-48-39-19-9-10-20-40(39)52-47/h1,4-29H,2H3/b13-5-,30-4+.

What are the key properties of 2-[9-[4-[4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole?

2-[9-[4-[4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole has a molecular weight of 698.85 g/mol, XLogP of 12.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[4-[4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 167250347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).