2-phenyl-5-[3-[2-[3-(2-phenylethenyl)phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene

C60H40S2 — CID 76562635

About 2-phenyl-5-[3-[2-[3-(2-phenylethenyl)phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene

2-phenyl-5-[3-[2-[3-(2-phenylethenyl)phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene (PubChem CID 76562635) has the molecular formula C60H40S2 and a molecular weight of 825.11 g/mol. Its IUPAC name is 2-phenyl-5-[3-[2-[3-(2-phenylethenyl)phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene.

Molecular Properties

• Compound Name: 2-phenyl-5-[3-[2-[3-(2-phenylethenyl)phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene
• PubChem CID: 76562635
• Molecular Formula: C60H40S2
• Molecular Weight: 825.11 g/mol
• Exact Mass: 824.26
• IUPAC Name: 2-phenyl-5-[3-[2-[3-(2-phenylethenyl)phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene
• SMILES: C(=Cc1cccc(-c2ccc3c(-c4cccc(-c5ccc(-c6ccccc6)s5)c4)c4ccccc4c(-c4cccc(-c5ccc(-c6ccccc6)s5)c4)c3c2)c1)c1ccccc1
• InChI: InChI=1S/C60H40S2/c1-4-15-41(16-5-1)29-30-42-17-12-22-45(37-42)46-31-32-53-54(40-46)60(50-26-14-24-48(39-50)58-36-34-56(62-58)44-20-8-3-9-21-44)52-28-11-10-27-51(52)59(53)49-25-13-23-47(38-49)57-35-33-55(61-57)43-18-6-2-7-19-43/h1-40H
• InChIKey: UCNRNTXJDSGFTH-UHFFFAOYSA-N
• XLogP: 17.96
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.11
LogP ≤ 5	17.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[3-[2-[3-(2-phenylethenyl)phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene?

The IUPAC name of 2-phenyl-5-[3-[2-[3-(2-phenylethenyl)phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene (CID 76562635) is 2-phenyl-5-[3-[2-[3-(2-phenylethenyl)phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene.

What is the SMILES notation for 2-phenyl-5-[3-[2-[3-(2-phenylethenyl)phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene?

The canonical SMILES for 2-phenyl-5-[3-[2-[3-(2-phenylethenyl)phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene is C(=Cc1cccc(-c2ccc3c(-c4cccc(-c5ccc(-c6ccccc6)s5)c4)c4ccccc4c(-c4cccc(-c5ccc(-c6ccccc6)s5)c4)c3c2)c1)c1ccccc1.

What is the InChIKey of 2-phenyl-5-[3-[2-[3-(2-phenylethenyl)phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene?

The InChIKey is UCNRNTXJDSGFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40S2/c1-4-15-41(16-5-1)29-30-42-17-12-22-45(37-42)46-31-32-53-54(40-46)60(50-26-14-24-48(39-50)58-36-34-56(62-58)44-20-8-3-9-21-44)52-28-11-10-27-51(52)59(53)49-25-13-23-47(38-49)57-35-33-55(61-57)43-18-6-2-7-19-43/h1-40H.

What are the key properties of 2-phenyl-5-[3-[2-[3-(2-phenylethenyl)phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene?

2-phenyl-5-[3-[2-[3-(2-phenylethenyl)phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene has a molecular weight of 825.11 g/mol, XLogP of 17.96, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-5-[3-[2-[3-(2-phenylethenyl)phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]thiophene is sourced from PubChem (CID 76562635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).