3-(10-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylanthracen-9-yl)pyridine

C46H27NS — CID 126652979

About 3-(10-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylanthracen-9-yl)pyridine

3-(10-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylanthracen-9-yl)pyridine (PubChem CID 126652979) has the molecular formula C46H27NS and a molecular weight of 625.80 g/mol. Its IUPAC name is 3-(10-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylanthracen-9-yl)pyridine.

Molecular Properties

• Compound Name: 3-(10-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylanthracen-9-yl)pyridine
• PubChem CID: 126652979
• Molecular Formula: C46H27NS
• Molecular Weight: 625.80 g/mol
• Exact Mass: 625.19
• IUPAC Name: 3-(10-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylanthracen-9-yl)pyridine
• SMILES: c1cncc(-c2c3ccccc3c(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4sc5ccccc5c43)c3ccccc23)c1
• InChI: InChI=1S/C46H27NS/c1-3-16-34-32(14-1)42(33-15-2-4-17-35(33)43(34)29-12-11-25-47-27-29)28-23-24-31-30-13-5-8-20-38(30)46(40(31)26-28)39-21-9-6-18-36(39)45-44(46)37-19-7-10-22-41(37)48-45/h1-27H
• InChIKey: JZQGRQRKYRCUEA-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 12.89 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.80
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(10-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylanthracen-9-yl)pyridine?

The IUPAC name of 3-(10-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylanthracen-9-yl)pyridine (CID 126652979) is 3-(10-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylanthracen-9-yl)pyridine.

What is the SMILES notation for 3-(10-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylanthracen-9-yl)pyridine?

The canonical SMILES for 3-(10-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylanthracen-9-yl)pyridine is c1cncc(-c2c3ccccc3c(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4sc5ccccc5c43)c3ccccc23)c1.

What is the InChIKey of 3-(10-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylanthracen-9-yl)pyridine?

The InChIKey is JZQGRQRKYRCUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27NS/c1-3-16-34-32(14-1)42(33-15-2-4-17-35(33)43(34)29-12-11-25-47-27-29)28-23-24-31-30-13-5-8-20-38(30)46(40(31)26-28)39-21-9-6-18-36(39)45-44(46)37-19-7-10-22-41(37)48-45/h1-27H.

What are the key properties of 3-(10-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylanthracen-9-yl)pyridine?

3-(10-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylanthracen-9-yl)pyridine has a molecular weight of 625.80 g/mol, XLogP of 12.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(10-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-2-ylanthracen-9-yl)pyridine is sourced from PubChem (CID 126652979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).