1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-9,9-dimethylxanthene

C61H48O2 — CID 155333315

About 1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-9,9-dimethylxanthene

1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-9,9-dimethylxanthene (PubChem CID 155333315) has the molecular formula C61H48O2 and a molecular weight of 813.05 g/mol. Its IUPAC name is 1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-9,9-dimethylxanthene.

Molecular Properties

• Compound Name: 1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-9,9-dimethylxanthene
• PubChem CID: 155333315
• Molecular Formula: C61H48O2
• Molecular Weight: 813.05 g/mol
• Exact Mass: 812.37
• IUPAC Name: 1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-9,9-dimethylxanthene
• SMILES: CC1(C)c2ccccc2Oc2cccc(-c3cccc4c(-c5cccc6c5C5(CCCC5)c5ccccc5-6)c5cccc(-c6cccc7c6C(C)(C)c6ccccc6O7)c5cc34)c21
• InChI: InChI=1S/C61H48O2/c1-59(2)49-28-7-9-30-51(49)62-53-32-16-24-42(57(53)59)37-19-13-21-40-46(37)36-47-38(43-25-17-33-54-58(43)60(3,4)50-29-8-10-31-52(50)63-54)20-14-22-41(47)55(40)45-26-15-23-44-39-18-5-6-27-48(39)61(56(44)45)34-11-12-35-61/h5-10,13-33,36H,11-12,34-35H2,1-4H3
• InChIKey: OWDHTYPXLLEBIU-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.05
LogP ≤ 5	16.70
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 1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-9,9-dimethylxanthene?

The IUPAC name of 1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-9,9-dimethylxanthene (CID 155333315) is 1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-9,9-dimethylxanthene.

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

The canonical SMILES for 1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-9,9-dimethylxanthene is CC1(C)c2ccccc2Oc2cccc(-c3cccc4c(-c5cccc6c5C5(CCCC5)c5ccccc5-6)c5cccc(-c6cccc7c6C(C)(C)c6ccccc6O7)c5cc34)c21.

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

The InChIKey is OWDHTYPXLLEBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48O2/c1-59(2)49-28-7-9-30-51(49)62-53-32-16-24-42(57(53)59)37-19-13-21-40-46(37)36-47-38(43-25-17-33-54-58(43)60(3,4)50-29-8-10-31-52(50)63-54)20-14-22-41(47)55(40)45-26-15-23-44-39-18-5-6-27-48(39)61(56(44)45)34-11-12-35-61/h5-10,13-33,36H,11-12,34-35H2,1-4H3.

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

1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-9,9-dimethylxanthene has a molecular weight of 813.05 g/mol, XLogP of 16.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-(9,9-dimethylxanthen-1-yl)-10-spiro[cyclopentane-1,9'-fluorene]-1'-ylanthracen-1-yl]-9,9-dimethylxanthene is sourced from PubChem (CID 155333315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).