4-[10-anthracen-2-yl-8-(9,9-dimethylxanthen-4-yl)anthracen-1-yl]-9,9-dimethylxanthene

C58H42O2 — CID 155333253

About 4-[10-anthracen-2-yl-8-(9,9-dimethylxanthen-4-yl)anthracen-1-yl]-9,9-dimethylxanthene

4-[10-anthracen-2-yl-8-(9,9-dimethylxanthen-4-yl)anthracen-1-yl]-9,9-dimethylxanthene (PubChem CID 155333253) has the molecular formula C58H42O2 and a molecular weight of 770.97 g/mol. Its IUPAC name is 4-[10-anthracen-2-yl-8-(9,9-dimethylxanthen-4-yl)anthracen-1-yl]-9,9-dimethylxanthene.

Molecular Properties

• Compound Name: 4-[10-anthracen-2-yl-8-(9,9-dimethylxanthen-4-yl)anthracen-1-yl]-9,9-dimethylxanthene
• PubChem CID: 155333253
• Molecular Formula: C58H42O2
• Molecular Weight: 770.97 g/mol
• Exact Mass: 770.32
• IUPAC Name: 4-[10-anthracen-2-yl-8-(9,9-dimethylxanthen-4-yl)anthracen-1-yl]-9,9-dimethylxanthene
• SMILES: CC1(C)c2ccccc2Oc2c(-c3cccc4c(-c5ccc6cc7ccccc7cc6c5)c5cccc(-c6cccc7c6Oc6ccccc6C7(C)C)c5cc34)cccc21
• InChI: InChI=1S/C58H42O2/c1-57(2)48-23-7-9-27-52(48)59-55-44(21-13-25-50(55)57)40-17-11-19-42-46(40)34-47-41(45-22-14-26-51-56(45)60-53-28-10-8-24-49(53)58(51,3)4)18-12-20-43(47)54(42)38-30-29-37-31-35-15-5-6-16-36(35)32-39(37)33-38/h5-34H,1-4H3
• InChIKey: BCNPTJDKGBFQIM-UHFFFAOYSA-N
• XLogP: 16.16
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.97
LogP ≤ 5	16.16
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-[10-anthracen-2-yl-8-(9,9-dimethylxanthen-4-yl)anthracen-1-yl]-9,9-dimethylxanthene?

The IUPAC name of 4-[10-anthracen-2-yl-8-(9,9-dimethylxanthen-4-yl)anthracen-1-yl]-9,9-dimethylxanthene (CID 155333253) is 4-[10-anthracen-2-yl-8-(9,9-dimethylxanthen-4-yl)anthracen-1-yl]-9,9-dimethylxanthene.

What is the SMILES notation for 4-[10-anthracen-2-yl-8-(9,9-dimethylxanthen-4-yl)anthracen-1-yl]-9,9-dimethylxanthene?

The canonical SMILES for 4-[10-anthracen-2-yl-8-(9,9-dimethylxanthen-4-yl)anthracen-1-yl]-9,9-dimethylxanthene is CC1(C)c2ccccc2Oc2c(-c3cccc4c(-c5ccc6cc7ccccc7cc6c5)c5cccc(-c6cccc7c6Oc6ccccc6C7(C)C)c5cc34)cccc21.

What is the InChIKey of 4-[10-anthracen-2-yl-8-(9,9-dimethylxanthen-4-yl)anthracen-1-yl]-9,9-dimethylxanthene?

The InChIKey is BCNPTJDKGBFQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42O2/c1-57(2)48-23-7-9-27-52(48)59-55-44(21-13-25-50(55)57)40-17-11-19-42-46(40)34-47-41(45-22-14-26-51-56(45)60-53-28-10-8-24-49(53)58(51,3)4)18-12-20-43(47)54(42)38-30-29-37-31-35-15-5-6-16-36(35)32-39(37)33-38/h5-34H,1-4H3.

What are the key properties of 4-[10-anthracen-2-yl-8-(9,9-dimethylxanthen-4-yl)anthracen-1-yl]-9,9-dimethylxanthene?

4-[10-anthracen-2-yl-8-(9,9-dimethylxanthen-4-yl)anthracen-1-yl]-9,9-dimethylxanthene has a molecular weight of 770.97 g/mol, XLogP of 16.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-anthracen-2-yl-8-(9,9-dimethylxanthen-4-yl)anthracen-1-yl]-9,9-dimethylxanthene is sourced from PubChem (CID 155333253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).