8-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole

C58H34S — CID 174273568

About 8-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole

8-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole (PubChem CID 174273568) has the molecular formula C58H34S and a molecular weight of 762.98 g/mol. Its IUPAC name is 8-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole.

Molecular Properties

• Compound Name: 8-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole
• PubChem CID: 174273568
• Molecular Formula: C58H34S
• Molecular Weight: 762.98 g/mol
• Exact Mass: 762.24
• IUPAC Name: 8-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole
• SMILES: c1ccc(-c2ccc3c4c(cccc24)-c2ccccc2-3)c(-c2ccc(-c3c4ccccc4c(-c4ccc5sc6c7ccccc7ccc6c5c4)c4ccccc34)cc2)c1
• InChI: InChI=1S/C58H34S/c1-2-14-40-35(12-1)28-30-52-53-34-38(29-33-54(53)59-58(40)52)56-49-20-9-7-18-47(49)55(48-19-8-10-21-50(48)56)37-26-24-36(25-27-37)39-13-3-4-15-41(39)44-31-32-51-43-17-6-5-16-42(43)45-22-11-23-46(44)57(45)51/h1-34H
• InChIKey: YRCTUTWIVBLAJO-UHFFFAOYSA-N
• XLogP: 16.98
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.98
LogP ≤ 5	16.98
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 8-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole?

The IUPAC name of 8-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole (CID 174273568) is 8-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole.

What is the SMILES notation for 8-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole?

The canonical SMILES for 8-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole is c1ccc(-c2ccc3c4c(cccc24)-c2ccccc2-3)c(-c2ccc(-c3c4ccccc4c(-c4ccc5sc6c7ccccc7ccc6c5c4)c4ccccc34)cc2)c1.

What is the InChIKey of 8-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole?

The InChIKey is YRCTUTWIVBLAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34S/c1-2-14-40-35(12-1)28-30-52-53-34-38(29-33-54(53)59-58(40)52)56-49-20-9-7-18-47(49)55(48-19-8-10-21-50(48)56)37-26-24-36(25-27-37)39-13-3-4-15-41(39)44-31-32-51-43-17-6-5-16-42(43)45-22-11-23-46(44)57(45)51/h1-34H.

What are the key properties of 8-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole?

8-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole has a molecular weight of 762.98 g/mol, XLogP of 16.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole is sourced from PubChem (CID 174273568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).