8-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,1-b][1]benzothiole

C55H36S — CID 122426698

About 8-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,1-b][1]benzothiole

8-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,1-b][1]benzothiole (PubChem CID 122426698) has the molecular formula C55H36S and a molecular weight of 728.96 g/mol. Its IUPAC name is 8-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,1-b][1]benzothiole.

Molecular Properties

• Compound Name: 8-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,1-b][1]benzothiole
• PubChem CID: 122426698
• Molecular Formula: C55H36S
• Molecular Weight: 728.96 g/mol
• Exact Mass: 728.25
• IUPAC Name: 8-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,1-b][1]benzothiole
• SMILES: CC1(C)c2cc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)ccc2-c2ccc(-c3cccc4c3sc3ccc5ccccc5c34)cc21
• InChI: InChI=1S/C55H36S/c1-55(2)48-31-35(39-22-12-24-47-53-38-17-6-4-14-34(38)27-30-50(53)56-54(39)47)25-28-40(48)41-29-26-36(32-49(41)55)51-43-18-7-9-20-45(43)52(46-21-10-8-19-44(46)51)42-23-11-15-33-13-3-5-16-37(33)42/h3-32H,1-2H3
• InChIKey: UVQBOLOAAOWGNT-UHFFFAOYSA-N
• XLogP: 15.97
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.96
LogP ≤ 5	15.97
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-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,1-b][1]benzothiole?

The IUPAC name of 8-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,1-b][1]benzothiole (CID 122426698) is 8-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,1-b][1]benzothiole.

What is the SMILES notation for 8-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,1-b][1]benzothiole?

The canonical SMILES for 8-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,1-b][1]benzothiole is CC1(C)c2cc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)ccc2-c2ccc(-c3cccc4c3sc3ccc5ccccc5c34)cc21.

What is the InChIKey of 8-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,1-b][1]benzothiole?

The InChIKey is UVQBOLOAAOWGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36S/c1-55(2)48-31-35(39-22-12-24-47-53-38-17-6-4-14-34(38)27-30-50(53)56-54(39)47)25-28-40(48)41-29-26-36(32-49(41)55)51-43-18-7-9-20-45(43)52(46-21-10-8-19-44(46)51)42-23-11-15-33-13-3-5-16-37(33)42/h3-32H,1-2H3.

What are the key properties of 8-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,1-b][1]benzothiole?

8-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,1-b][1]benzothiole has a molecular weight of 728.96 g/mol, XLogP of 15.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,1-b][1]benzothiole is sourced from PubChem (CID 122426698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).