4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-diphenylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene

C70H50O2 — CID 155334577

About 4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-diphenylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene

4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-diphenylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene (PubChem CID 155334577) has the molecular formula C70H50O2 and a molecular weight of 923.17 g/mol. Its IUPAC name is 4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-diphenylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene.

Molecular Properties

• Compound Name: 4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-diphenylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene
• PubChem CID: 155334577
• Molecular Formula: C70H50O2
• Molecular Weight: 923.17 g/mol
• Exact Mass: 922.38
• IUPAC Name: 4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-diphenylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene
• SMILES: CC1(C)c2ccccc2Oc2c(-c3cccc4c(-c5c6cccc(-c7ccccc7)c6cc6c(-c7ccccc7)cccc56)c5cccc(-c6cccc7c6Oc6ccccc6C7(C)C)c5cc34)cccc21
• InChI: InChI=1S/C70H50O2/c1-69(2)59-35-11-13-39-63(59)71-67-53(33-19-37-61(67)69)47-27-17-31-51-57(47)42-58-48(54-34-20-38-62-68(54)72-64-40-14-12-36-60(64)70(62,3)4)28-18-32-52(58)66(51)65-49-29-15-25-45(43-21-7-5-8-22-43)55(49)41-56-46(26-16-30-50(56)65)44-23-9-6-10-24-44/h5-42H,1-4H3
• InChIKey: DFWHRAZTEJDFTO-UHFFFAOYSA-N
• XLogP: 19.50
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.17
LogP ≤ 5	19.50
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-(4,5-diphenylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene?

The IUPAC name of 4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-diphenylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene (CID 155334577) is 4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-diphenylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene.

What is the SMILES notation for 4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-diphenylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene?

The canonical SMILES for 4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-diphenylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene is CC1(C)c2ccccc2Oc2c(-c3cccc4c(-c5c6cccc(-c7ccccc7)c6cc6c(-c7ccccc7)cccc56)c5cccc(-c6cccc7c6Oc6ccccc6C7(C)C)c5cc34)cccc21.

What is the InChIKey of 4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-diphenylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene?

The InChIKey is DFWHRAZTEJDFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H50O2/c1-69(2)59-35-11-13-39-63(59)71-67-53(33-19-37-61(67)69)47-27-17-31-51-57(47)42-58-48(54-34-20-38-62-68(54)72-64-40-14-12-36-60(64)70(62,3)4)28-18-32-52(58)66(51)65-49-29-15-25-45(43-21-7-5-8-22-43)55(49)41-56-46(26-16-30-50(56)65)44-23-9-6-10-24-44/h5-42H,1-4H3.

What are the key properties of 4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-diphenylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene?

4-[8-(9,9-dimethylxanthen-4-yl)-10-(4,5-diphenylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene has a molecular weight of 923.17 g/mol, XLogP of 19.50, 5 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-(4,5-diphenylanthracen-9-yl)anthracen-1-yl]-9,9-dimethylxanthene is sourced from PubChem (CID 155334577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).