7'-(10-phenylanthracen-9-yl)spiro[12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,5'-indeno[1,2-b]pyridine]

C54H31NS — CID 122631535

About 7'-(10-phenylanthracen-9-yl)spiro[12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,5'-indeno[1,2-b]pyridine]

7'-(10-phenylanthracen-9-yl)spiro[12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,5'-indeno[1,2-b]pyridine] (PubChem CID 122631535) has the molecular formula C54H31NS and a molecular weight of 725.92 g/mol. Its IUPAC name is 7'-(10-phenylanthracen-9-yl)spiro[12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,5'-indeno[1,2-b]pyridine].

Molecular Properties

• Compound Name: 7'-(10-phenylanthracen-9-yl)spiro[12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,5'-indeno[1,2-b]pyridine]
• PubChem CID: 122631535
• Molecular Formula: C54H31NS
• Molecular Weight: 725.92 g/mol
• Exact Mass: 725.22
• IUPAC Name: 7'-(10-phenylanthracen-9-yl)spiro[12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,5'-indeno[1,2-b]pyridine]
• SMILES: c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)C3(c5ccccc5-c5cc6sc7ccc8ccccc8c7c6cc53)c3cccnc3-4)c3ccccc23)cc1
• InChI: InChI=1S/C54H31NS/c1-2-14-33(15-3-1)50-37-18-6-8-20-39(37)51(40-21-9-7-19-38(40)50)34-24-26-41-46(29-34)54(45-23-12-28-55-53(41)45)44-22-11-10-17-36(44)42-31-49-43(30-47(42)54)52-35-16-5-4-13-32(35)25-27-48(52)56-49/h1-31H
• InChIKey: AXRFDNBSXLHFAJ-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-phenylanthracen-9-yl)spiro[12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,5'-indeno[1,2-b]pyridine]?

The IUPAC name of 7'-(10-phenylanthracen-9-yl)spiro[12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,5'-indeno[1,2-b]pyridine] (CID 122631535) is 7'-(10-phenylanthracen-9-yl)spiro[12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,5'-indeno[1,2-b]pyridine].

What is the SMILES notation for 7'-(10-phenylanthracen-9-yl)spiro[12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,5'-indeno[1,2-b]pyridine]?

The canonical SMILES for 7'-(10-phenylanthracen-9-yl)spiro[12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,5'-indeno[1,2-b]pyridine] is c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)C3(c5ccccc5-c5cc6sc7ccc8ccccc8c7c6cc53)c3cccnc3-4)c3ccccc23)cc1.

What is the InChIKey of 7'-(10-phenylanthracen-9-yl)spiro[12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,5'-indeno[1,2-b]pyridine]?

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

What are the key properties of 7'-(10-phenylanthracen-9-yl)spiro[12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,5'-indeno[1,2-b]pyridine]?

7'-(10-phenylanthracen-9-yl)spiro[12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,5'-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-phenylanthracen-9-yl)spiro[12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene-22,5'-indeno[1,2-b]pyridine] is sourced from PubChem (CID 122631535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).