7'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-b]pyridine]

C54H31NS — CID 122631539

About 7'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-b]pyridine]

7'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-b]pyridine] (PubChem CID 122631539) has the molecular formula C54H31NS and a molecular weight of 725.92 g/mol. Its IUPAC name is 7'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-b]pyridine].

Molecular Properties

• Compound Name: 7'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-b]pyridine]
• PubChem CID: 122631539
• Molecular Formula: C54H31NS
• Molecular Weight: 725.92 g/mol
• Exact Mass: 725.22
• IUPAC Name: 7'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-b]pyridine]
• SMILES: c1ccc2c(c1)-c1cc3sc4ccccc4c3cc1C21c2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)ccc2-c2ncccc21
• InChI: InChI=1S/C54H31NS/c1-2-13-33-28-34(24-23-32(33)12-1)51-38-16-3-5-18-40(38)52(41-19-6-4-17-39(41)51)35-25-26-42-47(29-35)54(46-21-11-27-55-53(42)46)45-20-9-7-14-36(45)43-31-50-44(30-48(43)54)37-15-8-10-22-49(37)56-50/h1-31H
• InChIKey: QWKPLPCHFHAVSM-UHFFFAOYSA-N
• XLogP: 14.59
• TPSA: 12.89 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.92
LogP ≤ 5	14.59
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 7'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-b]pyridine]?

The IUPAC name of 7'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-b]pyridine] (CID 122631539) is 7'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-b]pyridine].

What is the SMILES notation for 7'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-b]pyridine]?

The canonical SMILES for 7'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-b]pyridine] is c1ccc2c(c1)-c1cc3sc4ccccc4c3cc1C21c2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)ccc2-c2ncccc21.

What is the InChIKey of 7'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-b]pyridine]?

The InChIKey is QWKPLPCHFHAVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31NS/c1-2-13-33-28-34(24-23-32(33)12-1)51-38-16-3-5-18-40(38)52(41-19-6-4-17-39(41)51)35-25-26-42-47(29-35)54(46-21-11-27-55-53(42)46)45-20-9-7-14-36(45)43-31-50-44(30-48(43)54)37-15-8-10-22-49(37)56-50/h1-31H.

What are the key properties of 7'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-b]pyridine]?

7'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-b]pyridine] has a molecular weight of 725.92 g/mol, XLogP of 14.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-b]pyridine] is sourced from PubChem (CID 122631539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).