2-[3-[10-[6-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]anthracen-9-yl]phenyl]-5-phenylthiophene

C65H42S — CID 58876218

About 2-[3-[10-[6-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]anthracen-9-yl]phenyl]-5-phenylthiophene

2-[3-[10-[6-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]anthracen-9-yl]phenyl]-5-phenylthiophene (PubChem CID 58876218) has the molecular formula C65H42S and a molecular weight of 855.12 g/mol. Its IUPAC name is 2-[3-[10-[6-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]anthracen-9-yl]phenyl]-5-phenylthiophene.

Molecular Properties

• Compound Name: 2-[3-[10-[6-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]anthracen-9-yl]phenyl]-5-phenylthiophene
• PubChem CID: 58876218
• Molecular Formula: C65H42S
• Molecular Weight: 855.12 g/mol
• Exact Mass: 854.30
• IUPAC Name: 2-[3-[10-[6-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]anthracen-9-yl]phenyl]-5-phenylthiophene
• SMILES: Cc1ccc2cc(-c3c4ccccc4c(-c4ccc5cc(-c6c7ccccc7c(-c7cccc(-c8ccc(-c9ccccc9)s8)c7)c7ccccc67)ccc5c4)c4ccccc34)ccc2c1
• InChI: InChI=1S/C65H42S/c1-41-26-27-44-37-49(31-28-43(44)36-41)63-56-22-9-11-24-58(56)65(59-25-12-10-23-57(59)63)51-33-30-45-38-50(32-29-46(45)39-51)64-54-20-7-5-18-52(54)62(53-19-6-8-21-55(53)64)48-17-13-16-47(40-48)61-35-34-60(66-61)42-14-3-2-4-15-42/h2-40H,1H3
• InChIKey: YGGMIDOHDVNDGT-UHFFFAOYSA-N
• XLogP: 18.98
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.12
LogP ≤ 5	18.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[10-[6-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]anthracen-9-yl]phenyl]-5-phenylthiophene?

The IUPAC name of 2-[3-[10-[6-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]anthracen-9-yl]phenyl]-5-phenylthiophene (CID 58876218) is 2-[3-[10-[6-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]anthracen-9-yl]phenyl]-5-phenylthiophene.

What is the SMILES notation for 2-[3-[10-[6-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]anthracen-9-yl]phenyl]-5-phenylthiophene?

The canonical SMILES for 2-[3-[10-[6-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]anthracen-9-yl]phenyl]-5-phenylthiophene is Cc1ccc2cc(-c3c4ccccc4c(-c4ccc5cc(-c6c7ccccc7c(-c7cccc(-c8ccc(-c9ccccc9)s8)c7)c7ccccc67)ccc5c4)c4ccccc34)ccc2c1.

What is the InChIKey of 2-[3-[10-[6-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]anthracen-9-yl]phenyl]-5-phenylthiophene?

The InChIKey is YGGMIDOHDVNDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H42S/c1-41-26-27-44-37-49(31-28-43(44)36-41)63-56-22-9-11-24-58(56)65(59-25-12-10-23-57(59)63)51-33-30-45-38-50(32-29-46(45)39-51)64-54-20-7-5-18-52(54)62(53-19-6-8-21-55(53)64)48-17-13-16-47(40-48)61-35-34-60(66-61)42-14-3-2-4-15-42/h2-40H,1H3.

What are the key properties of 2-[3-[10-[6-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]anthracen-9-yl]phenyl]-5-phenylthiophene?

2-[3-[10-[6-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]anthracen-9-yl]phenyl]-5-phenylthiophene has a molecular weight of 855.12 g/mol, XLogP of 18.98, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[10-[6-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]anthracen-9-yl]phenyl]-5-phenylthiophene is sourced from PubChem (CID 58876218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).