7,7-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[4,3-b][1]benzothiole

C47H32S — CID 122426130

About 7,7-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[4,3-b][1]benzothiole

7,7-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[4,3-b][1]benzothiole (PubChem CID 122426130) has the molecular formula C47H32S and a molecular weight of 628.84 g/mol. Its IUPAC name is 7,7-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[4,3-b][1]benzothiole.

Molecular Properties

• Compound Name: 7,7-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[4,3-b][1]benzothiole
• PubChem CID: 122426130
• Molecular Formula: C47H32S
• Molecular Weight: 628.84 g/mol
• Exact Mass: 628.22
• IUPAC Name: 7,7-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[4,3-b][1]benzothiole
• SMILES: CC1(C)c2ccccc2-c2c1cc(-c1ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc1)c1c2sc2ccccc21
• InChI: InChI=1S/C47H32S/c1-47(2)39-22-12-10-20-36(39)45-40(47)28-38(44-37-21-11-13-23-41(37)48-46(44)45)29-24-26-31(27-25-29)43-34-18-8-6-16-32(34)42(30-14-4-3-5-15-30)33-17-7-9-19-35(33)43/h3-28H,1-2H3
• InChIKey: DQTDTEHDIVKJKM-UHFFFAOYSA-N
• XLogP: 13.67
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.84
LogP ≤ 5	13.67
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 7,7-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[4,3-b][1]benzothiole?

The IUPAC name of 7,7-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[4,3-b][1]benzothiole (CID 122426130) is 7,7-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[4,3-b][1]benzothiole.

What is the SMILES notation for 7,7-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[4,3-b][1]benzothiole?

The canonical SMILES for 7,7-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[4,3-b][1]benzothiole is CC1(C)c2ccccc2-c2c1cc(-c1ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc1)c1c2sc2ccccc21.

What is the InChIKey of 7,7-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[4,3-b][1]benzothiole?

The InChIKey is DQTDTEHDIVKJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32S/c1-47(2)39-22-12-10-20-36(39)45-40(47)28-38(44-37-21-11-13-23-41(37)48-46(44)45)29-24-26-31(27-25-29)43-34-18-8-6-16-32(34)42(30-14-4-3-5-15-30)33-17-7-9-19-35(33)43/h3-28H,1-2H3.

What are the key properties of 7,7-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[4,3-b][1]benzothiole?

7,7-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[4,3-b][1]benzothiole has a molecular weight of 628.84 g/mol, XLogP of 13.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[4,3-b][1]benzothiole is sourced from PubChem (CID 122426130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).