2-(10-dibenzothiophen-2-ylanthracen-9-yl)-9-phenyl-7-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole

C66H47NS — CID 164819295

About 2-(10-dibenzothiophen-2-ylanthracen-9-yl)-9-phenyl-7-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole

2-(10-dibenzothiophen-2-ylanthracen-9-yl)-9-phenyl-7-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole (PubChem CID 164819295) has the molecular formula C66H47NS and a molecular weight of 886.18 g/mol. Its IUPAC name is 2-(10-dibenzothiophen-2-ylanthracen-9-yl)-9-phenyl-7-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole.

Molecular Properties

• Compound Name: 2-(10-dibenzothiophen-2-ylanthracen-9-yl)-9-phenyl-7-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
• PubChem CID: 164819295
• Molecular Formula: C66H47NS
• Molecular Weight: 886.18 g/mol
• Exact Mass: 885.34
• IUPAC Name: 2-(10-dibenzothiophen-2-ylanthracen-9-yl)-9-phenyl-7-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
• SMILES: c1ccc(-n2c3cc(-c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)ccc3c3ccc(-c4c5ccccc5c(-c5ccc6sc7ccccc7c6c5)c5ccccc45)cc32)cc1
• InChI: InChI=1S/C66H47NS/c1-2-12-47(13-3-1)67-60-37-42(41-22-26-49-48-14-8-10-20-58(48)66(59(49)36-41)45-31-39-30-40(33-45)34-46(66)32-39)23-27-50(60)51-28-24-44(38-61(51)67)65-55-18-6-4-16-53(55)64(54-17-5-7-19-56(54)65)43-25-29-63-57(35-43)52-15-9-11-21-62(52)68-63/h1-29,35-40,45-46H,30-34H2
• InChIKey: LBNXHSXQEDVFAP-UHFFFAOYSA-N
• XLogP: 18.18
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.18
LogP ≤ 5	18.18
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 2-(10-dibenzothiophen-2-ylanthracen-9-yl)-9-phenyl-7-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole?

The IUPAC name of 2-(10-dibenzothiophen-2-ylanthracen-9-yl)-9-phenyl-7-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole (CID 164819295) is 2-(10-dibenzothiophen-2-ylanthracen-9-yl)-9-phenyl-7-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole.

What is the SMILES notation for 2-(10-dibenzothiophen-2-ylanthracen-9-yl)-9-phenyl-7-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole?

The canonical SMILES for 2-(10-dibenzothiophen-2-ylanthracen-9-yl)-9-phenyl-7-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole is c1ccc(-n2c3cc(-c4ccc5c(c4)C4(c6ccccc6-5)C5CC6CC(C5)CC4C6)ccc3c3ccc(-c4c5ccccc5c(-c5ccc6sc7ccccc7c6c5)c5ccccc45)cc32)cc1.

What is the InChIKey of 2-(10-dibenzothiophen-2-ylanthracen-9-yl)-9-phenyl-7-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole?

The InChIKey is LBNXHSXQEDVFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H47NS/c1-2-12-47(13-3-1)67-60-37-42(41-22-26-49-48-14-8-10-20-58(48)66(59(49)36-41)45-31-39-30-40(33-45)34-46(66)32-39)23-27-50(60)51-28-24-44(38-61(51)67)65-55-18-6-4-16-53(55)64(54-17-5-7-19-56(54)65)43-25-29-63-57(35-43)52-15-9-11-21-62(52)68-63/h1-29,35-40,45-46H,30-34H2.

What are the key properties of 2-(10-dibenzothiophen-2-ylanthracen-9-yl)-9-phenyl-7-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole?

2-(10-dibenzothiophen-2-ylanthracen-9-yl)-9-phenyl-7-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole has a molecular weight of 886.18 g/mol, XLogP of 18.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(10-dibenzothiophen-2-ylanthracen-9-yl)-9-phenyl-7-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole is sourced from PubChem (CID 164819295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).