4-[8-(9,9-dimethylxanthen-4-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene

C54H40O2 — CID 142384701

About 4-[8-(9,9-dimethylxanthen-4-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene

4-[8-(9,9-dimethylxanthen-4-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene (PubChem CID 142384701) has the molecular formula C54H40O2 and a molecular weight of 720.91 g/mol. Its IUPAC name is 4-[8-(9,9-dimethylxanthen-4-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene.

Molecular Properties

• Compound Name: 4-[8-(9,9-dimethylxanthen-4-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene
• PubChem CID: 142384701
• Molecular Formula: C54H40O2
• Molecular Weight: 720.91 g/mol
• Exact Mass: 720.30
• IUPAC Name: 4-[8-(9,9-dimethylxanthen-4-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene
• SMILES: CC1(C)c2ccccc2Oc2c(-c3cccc4c(-c5cccc6ccccc56)c5cccc(-c6cccc7c6Oc6ccccc6C7(C)C)c5cc34)cccc21
• InChI: InChI=1S/C54H40O2/c1-53(2)44-26-7-9-30-48(44)55-51-40(24-14-28-46(51)53)35-19-12-22-38-42(35)32-43-36(20-13-23-39(43)50(38)37-21-11-17-33-16-5-6-18-34(33)37)41-25-15-29-47-52(41)56-49-31-10-8-27-45(49)54(47,3)4/h5-32H,1-4H3
• InChIKey: YXKRLKPRZIQQAS-UHFFFAOYSA-N
• XLogP: 15.01
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.91
LogP ≤ 5	15.01
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-dimethylxanthen-4-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene?

The IUPAC name of 4-[8-(9,9-dimethylxanthen-4-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene (CID 142384701) is 4-[8-(9,9-dimethylxanthen-4-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene.

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

The canonical SMILES for 4-[8-(9,9-dimethylxanthen-4-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene is CC1(C)c2ccccc2Oc2c(-c3cccc4c(-c5cccc6ccccc56)c5cccc(-c6cccc7c6Oc6ccccc6C7(C)C)c5cc34)cccc21.

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

The InChIKey is YXKRLKPRZIQQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40O2/c1-53(2)44-26-7-9-30-48(44)55-51-40(24-14-28-46(51)53)35-19-12-22-38-42(35)32-43-36(20-13-23-39(43)50(38)37-21-11-17-33-16-5-6-18-34(33)37)41-25-15-29-47-52(41)56-49-31-10-8-27-45(49)54(47,3)4/h5-32H,1-4H3.

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

4-[8-(9,9-dimethylxanthen-4-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene has a molecular weight of 720.91 g/mol, XLogP of 15.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(9,9-dimethylxanthen-4-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene is sourced from PubChem (CID 142384701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).