9-(9,9-dimethylfluoren-3-yl)-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylanthracene

C56H42 — CID 59195039

About 9-(9,9-dimethylfluoren-3-yl)-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylanthracene

9-(9,9-dimethylfluoren-3-yl)-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylanthracene (PubChem CID 59195039) has the molecular formula C56H42 and a molecular weight of 714.95 g/mol. Its IUPAC name is 9-(9,9-dimethylfluoren-3-yl)-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylanthracene.

Molecular Properties

• Compound Name: 9-(9,9-dimethylfluoren-3-yl)-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylanthracene
• PubChem CID: 59195039
• Molecular Formula: C56H42
• Molecular Weight: 714.95 g/mol
• Exact Mass: 714.33
• IUPAC Name: 9-(9,9-dimethylfluoren-3-yl)-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylanthracene
• SMILES: CC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4cccc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c4)c4ccc(-c5ccccc5)cc34)ccc21
• InChI: InChI=1S/C56H42/c1-55(2)50-24-13-11-20-42(50)47-33-40(27-30-51(47)55)54-45-22-9-8-21-44(45)53(46-29-26-37(32-48(46)54)35-15-6-5-7-16-35)39-18-14-17-36(31-39)38-25-28-43-41-19-10-12-23-49(41)56(3,4)52(43)34-38/h5-34H,1-4H3
• InChIKey: VBQCHKUYAKAKAR-UHFFFAOYSA-N
• XLogP: 15.27
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.95
LogP ≤ 5	15.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(9,9-dimethylfluoren-3-yl)-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylanthracene?

The IUPAC name of 9-(9,9-dimethylfluoren-3-yl)-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylanthracene (CID 59195039) is 9-(9,9-dimethylfluoren-3-yl)-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylanthracene.

What is the SMILES notation for 9-(9,9-dimethylfluoren-3-yl)-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylanthracene?

The canonical SMILES for 9-(9,9-dimethylfluoren-3-yl)-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylanthracene is CC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4cccc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)c4)c4ccc(-c5ccccc5)cc34)ccc21.

What is the InChIKey of 9-(9,9-dimethylfluoren-3-yl)-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylanthracene?

The InChIKey is VBQCHKUYAKAKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42/c1-55(2)50-24-13-11-20-42(50)47-33-40(27-30-51(47)55)54-45-22-9-8-21-44(45)53(46-29-26-37(32-48(46)54)35-15-6-5-7-16-35)39-18-14-17-36(31-39)38-25-28-43-41-19-10-12-23-49(41)56(3,4)52(43)34-38/h5-34H,1-4H3.

What are the key properties of 9-(9,9-dimethylfluoren-3-yl)-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylanthracene?

9-(9,9-dimethylfluoren-3-yl)-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylanthracene has a molecular weight of 714.95 g/mol, XLogP of 15.27, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(9,9-dimethylfluoren-3-yl)-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylanthracene is sourced from PubChem (CID 59195039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).