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

C59H46O2 — CID 155333803

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

1-[10-(9,9-dimethylfluoren-4-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthene (PubChem CID 155333803) has the molecular formula C59H46O2 and a molecular weight of 787.02 g/mol. Its IUPAC name is 1-[10-(9,9-dimethylfluoren-4-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthene.

Molecular Properties

• Compound Name: 1-[10-(9,9-dimethylfluoren-4-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthene
• PubChem CID: 155333803
• Molecular Formula: C59H46O2
• Molecular Weight: 787.02 g/mol
• Exact Mass: 786.35
• IUPAC Name: 1-[10-(9,9-dimethylfluoren-4-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthene
• SMILES: CC1(C)c2ccccc2-c2c(-c3c4cccc(-c5cccc6c5C(C)(C)c5ccccc5O6)c4cc4c(-c5cccc6c5C(C)(C)c5ccccc5O6)cccc34)cccc21
• InChI: InChI=1S/C59H46O2/c1-57(2)45-26-8-7-18-41(45)54-42(25-15-29-48(54)57)53-37-21-13-19-35(39-23-16-32-51-55(39)58(3,4)46-27-9-11-30-49(46)60-51)43(37)34-44-36(20-14-22-38(44)53)40-24-17-33-52-56(40)59(5,6)47-28-10-12-31-50(47)61-52/h7-34H,1-6H3
• InChIKey: MPZMMNVSDHCDPZ-UHFFFAOYSA-N
• XLogP: 16.16
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.02
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 1-[10-(9,9-dimethylfluoren-4-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthene?

The IUPAC name of 1-[10-(9,9-dimethylfluoren-4-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthene (CID 155333803) is 1-[10-(9,9-dimethylfluoren-4-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthene.

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

The canonical SMILES for 1-[10-(9,9-dimethylfluoren-4-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthene is CC1(C)c2ccccc2-c2c(-c3c4cccc(-c5cccc6c5C(C)(C)c5ccccc5O6)c4cc4c(-c5cccc6c5C(C)(C)c5ccccc5O6)cccc34)cccc21.

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

The InChIKey is MPZMMNVSDHCDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H46O2/c1-57(2)45-26-8-7-18-41(45)54-42(25-15-29-48(54)57)53-37-21-13-19-35(39-23-16-32-51-55(39)58(3,4)46-27-9-11-30-49(46)60-51)43(37)34-44-36(20-14-22-38(44)53)40-24-17-33-52-56(40)59(5,6)47-28-10-12-31-50(47)61-52/h7-34H,1-6H3.

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

1-[10-(9,9-dimethylfluoren-4-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthene has a molecular weight of 787.02 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 1-[10-(9,9-dimethylfluoren-4-yl)-8-(9,9-dimethylxanthen-1-yl)anthracen-1-yl]-9,9-dimethylxanthene is sourced from PubChem (CID 155333803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).