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

C54H31NS — CID 122618095

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

7'-(10-naphthalen-1-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-c]pyridine] (PubChem CID 122618095) has the molecular formula C54H31NS and a molecular weight of 725.92 g/mol. Its IUPAC name is 7'-(10-naphthalen-1-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-c]pyridine].

Molecular Properties

• Compound Name: 7'-(10-naphthalen-1-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-c]pyridine]
• PubChem CID: 122618095
• Molecular Formula: C54H31NS
• Molecular Weight: 725.92 g/mol
• Exact Mass: 725.22
• IUPAC Name: 7'-(10-naphthalen-1-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-c]pyridine]
• SMILES: c1ccc2c(c1)-c1cc3sc4ccccc4c3cc1C21c2ccncc2-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)cc21
• InChI: InChI=1S/C54H31NS/c1-2-14-34-32(12-1)13-11-21-38(34)53-41-19-5-3-17-39(41)52(40-18-4-6-20-42(40)53)33-24-25-36-45-31-55-27-26-47(45)54(48(36)28-33)46-22-9-7-15-35(46)43-30-51-44(29-49(43)54)37-16-8-10-23-50(37)56-51/h1-31H
• InChIKey: WPGIKXJQCOFPQN-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-1-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-c]pyridine]?

The IUPAC name of 7'-(10-naphthalen-1-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-c]pyridine] (CID 122618095) is 7'-(10-naphthalen-1-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-c]pyridine].

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

The canonical SMILES for 7'-(10-naphthalen-1-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-c]pyridine] is c1ccc2c(c1)-c1cc3sc4ccccc4c3cc1C21c2ccncc2-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)cc21.

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

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

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

7'-(10-naphthalen-1-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-c]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-1-ylanthracen-9-yl)spiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-c]pyridine] is sourced from PubChem (CID 122618095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).