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

C54H40O2 — CID 155333366

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

1-[8-(9,9-dimethylxanthen-1-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene (PubChem CID 155333366) has the molecular formula C54H40O2 and a molecular weight of 720.91 g/mol. Its IUPAC name is 1-[8-(9,9-dimethylxanthen-1-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene.

Molecular Properties

• Compound Name: 1-[8-(9,9-dimethylxanthen-1-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene
• PubChem CID: 155333366
• Molecular Formula: C54H40O2
• Molecular Weight: 720.91 g/mol
• Exact Mass: 720.30
• IUPAC Name: 1-[8-(9,9-dimethylxanthen-1-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene
• SMILES: CC1(C)c2ccccc2Oc2cccc(-c3cccc4c(-c5cccc6ccccc56)c5cccc(-c6cccc7c6C(C)(C)c6ccccc6O7)c5cc34)c21
• InChI: InChI=1S/C54H40O2/c1-53(2)44-26-7-9-28-46(44)55-48-30-14-24-40(51(48)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)41-25-15-31-49-52(41)54(3,4)45-27-8-10-29-47(45)56-49/h5-32H,1-4H3
• InChIKey: RDCTZYUYONBWPK-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 1-[8-(9,9-dimethylxanthen-1-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene?

The IUPAC name of 1-[8-(9,9-dimethylxanthen-1-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene (CID 155333366) is 1-[8-(9,9-dimethylxanthen-1-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene.

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

The canonical SMILES for 1-[8-(9,9-dimethylxanthen-1-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene is CC1(C)c2ccccc2Oc2cccc(-c3cccc4c(-c5cccc6ccccc56)c5cccc(-c6cccc7c6C(C)(C)c6ccccc6O7)c5cc34)c21.

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

The InChIKey is RDCTZYUYONBWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40O2/c1-53(2)44-26-7-9-28-46(44)55-48-30-14-24-40(51(48)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)41-25-15-31-49-52(41)54(3,4)45-27-8-10-29-47(45)56-49/h5-32H,1-4H3.

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

1-[8-(9,9-dimethylxanthen-1-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 1-[8-(9,9-dimethylxanthen-1-yl)-10-naphthalen-1-ylanthracen-1-yl]-9,9-dimethylxanthene is sourced from PubChem (CID 155333366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).