4-[8-(9,9-diphenylxanthen-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-diphenylxanthene

C81H56O2 — CID 155334418

About 4-[8-(9,9-diphenylxanthen-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-diphenylxanthene

4-[8-(9,9-diphenylxanthen-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-diphenylxanthene (PubChem CID 155334418) has the molecular formula C81H56O2 and a molecular weight of 1061.34 g/mol. Its IUPAC name is 4-[8-(9,9-diphenylxanthen-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-diphenylxanthene.

Molecular Properties

• Compound Name: 4-[8-(9,9-diphenylxanthen-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-diphenylxanthene
• PubChem CID: 155334418
• Molecular Formula: C81H56O2
• Molecular Weight: 1061.34 g/mol
• Exact Mass: 1060.43
• IUPAC Name: 4-[8-(9,9-diphenylxanthen-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-diphenylxanthene
• SMILES: c1ccc(C2(c3ccccc3)c3ccccc3Oc3c(-c4cccc5c(-c6cccc7c6-c6ccccc6C76CCCC6)c6cccc(-c7cccc8c7Oc7ccccc7C8(c7ccccc7)c7ccccc7)c6cc45)cccc32)cc1
• InChI: InChI=1S/C81H56O2/c1-5-26-53(27-6-1)80(54-28-7-2-8-29-54)68-43-15-17-48-73(68)82-77-61(39-23-46-71(77)80)57-35-21-37-59-65(57)52-66-58(36-22-38-60(66)75(59)64-41-25-45-70-76(64)63-34-13-14-42-67(63)79(70)50-19-20-51-79)62-40-24-47-72-78(62)83-74-49-18-16-44-69(74)81(72,55-30-9-3-10-31-55)56-32-11-4-12-33-56/h1-18,21-49,52H,19-20,50-51H2
• InChIKey: RPUFRNWLRMYQOW-UHFFFAOYSA-N
• XLogP: 20.81
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1061.34
LogP ≤ 5	20.81
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 4-[8-(9,9-diphenylxanthen-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-diphenylxanthene?

The IUPAC name of 4-[8-(9,9-diphenylxanthen-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-diphenylxanthene (CID 155334418) is 4-[8-(9,9-diphenylxanthen-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-diphenylxanthene.

What is the SMILES notation for 4-[8-(9,9-diphenylxanthen-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-diphenylxanthene?

The canonical SMILES for 4-[8-(9,9-diphenylxanthen-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-diphenylxanthene is c1ccc(C2(c3ccccc3)c3ccccc3Oc3c(-c4cccc5c(-c6cccc7c6-c6ccccc6C76CCCC6)c6cccc(-c7cccc8c7Oc7ccccc7C8(c7ccccc7)c7ccccc7)c6cc45)cccc32)cc1.

What is the InChIKey of 4-[8-(9,9-diphenylxanthen-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-diphenylxanthene?

The InChIKey is RPUFRNWLRMYQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H56O2/c1-5-26-53(27-6-1)80(54-28-7-2-8-29-54)68-43-15-17-48-73(68)82-77-61(39-23-46-71(77)80)57-35-21-37-59-65(57)52-66-58(36-22-38-60(66)75(59)64-41-25-45-70-76(64)63-34-13-14-42-67(63)79(70)50-19-20-51-79)62-40-24-47-72-78(62)83-74-49-18-16-44-69(74)81(72,55-30-9-3-10-31-55)56-32-11-4-12-33-56/h1-18,21-49,52H,19-20,50-51H2.

What are the key properties of 4-[8-(9,9-diphenylxanthen-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-diphenylxanthene?

4-[8-(9,9-diphenylxanthen-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-diphenylxanthene has a molecular weight of 1061.34 g/mol, XLogP of 20.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(9,9-diphenylxanthen-4-yl)-10-spiro[cyclopentane-1,9'-fluorene]-4'-ylanthracen-1-yl]-9,9-diphenylxanthene is sourced from PubChem (CID 155334418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).