2-[3-[2-[3-[(E)-2-naphthalen-1-ylethenyl]phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]-5-phenylthiophene

C64H42S2 — CID 88533869

About 2-[3-[2-[3-[(E)-2-naphthalen-1-ylethenyl]phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]-5-phenylthiophene

2-[3-[2-[3-[(E)-2-naphthalen-1-ylethenyl]phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]-5-phenylthiophene (PubChem CID 88533869) has the molecular formula C64H42S2 and a molecular weight of 875.17 g/mol. Its IUPAC name is 2-[3-[2-[3-[(E)-2-naphthalen-1-ylethenyl]phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]-5-phenylthiophene.

Molecular Properties

• Compound Name: 2-[3-[2-[3-[(E)-2-naphthalen-1-ylethenyl]phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]-5-phenylthiophene
• PubChem CID: 88533869
• Molecular Formula: C64H42S2
• Molecular Weight: 875.17 g/mol
• Exact Mass: 874.27
• IUPAC Name: 2-[3-[2-[3-[(E)-2-naphthalen-1-ylethenyl]phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]-5-phenylthiophene
• SMILES: C(=C/c1cccc2ccccc12)\c1cccc(-c2ccc3c(-c4cccc(-c5ccc(-c6ccccc6)s5)c4)c4ccccc4c(-c4cccc(-c5ccc(-c6ccccc6)s5)c4)c3c2)c1
• InChI: InChI=1S/C64H42S2/c1-3-17-46(18-4-1)59-35-37-61(65-59)50-24-13-26-52(40-50)63-55-29-9-10-30-56(55)64(53-27-14-25-51(41-53)62-38-36-60(66-62)47-19-5-2-6-20-47)58-42-49(33-34-57(58)63)48-23-11-15-43(39-48)31-32-45-22-12-21-44-16-7-8-28-54(44)45/h1-42H/b32-31+
• InChIKey: PAGMNLHZWNGNQG-QNEJGDQOSA-N
• XLogP: 19.11
• TPSA: 0.00 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.17
LogP ≤ 5	19.11
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-[3-[2-[3-[(E)-2-naphthalen-1-ylethenyl]phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]-5-phenylthiophene?

The IUPAC name of 2-[3-[2-[3-[(E)-2-naphthalen-1-ylethenyl]phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]-5-phenylthiophene (CID 88533869) is 2-[3-[2-[3-[(E)-2-naphthalen-1-ylethenyl]phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]-5-phenylthiophene.

What is the SMILES notation for 2-[3-[2-[3-[(E)-2-naphthalen-1-ylethenyl]phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]-5-phenylthiophene?

The canonical SMILES for 2-[3-[2-[3-[(E)-2-naphthalen-1-ylethenyl]phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]-5-phenylthiophene is C(=C/c1cccc2ccccc12)\c1cccc(-c2ccc3c(-c4cccc(-c5ccc(-c6ccccc6)s5)c4)c4ccccc4c(-c4cccc(-c5ccc(-c6ccccc6)s5)c4)c3c2)c1.

What is the InChIKey of 2-[3-[2-[3-[(E)-2-naphthalen-1-ylethenyl]phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]-5-phenylthiophene?

The InChIKey is PAGMNLHZWNGNQG-QNEJGDQOSA-N. The full InChI is InChI=1S/C64H42S2/c1-3-17-46(18-4-1)59-35-37-61(65-59)50-24-13-26-52(40-50)63-55-29-9-10-30-56(55)64(53-27-14-25-51(41-53)62-38-36-60(66-62)47-19-5-2-6-20-47)58-42-49(33-34-57(58)63)48-23-11-15-43(39-48)31-32-45-22-12-21-44-16-7-8-28-54(44)45/h1-42H/b32-31+.

What are the key properties of 2-[3-[2-[3-[(E)-2-naphthalen-1-ylethenyl]phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]-5-phenylthiophene?

2-[3-[2-[3-[(E)-2-naphthalen-1-ylethenyl]phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]-5-phenylthiophene has a molecular weight of 875.17 g/mol, XLogP of 19.11, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[3-[(E)-2-naphthalen-1-ylethenyl]phenyl]-10-[3-(5-phenylthiophen-2-yl)phenyl]anthracen-9-yl]phenyl]-5-phenylthiophene is sourced from PubChem (CID 88533869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).