5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene

C53H40 — CID 58390243

About 5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene

5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene (PubChem CID 58390243) has the molecular formula C53H40 and a molecular weight of 676.90 g/mol. Its IUPAC name is 5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene.

Molecular Properties

• Compound Name: 5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene
• PubChem CID: 58390243
• Molecular Formula: C53H40
• Molecular Weight: 676.90 g/mol
• Exact Mass: 676.31
• IUPAC Name: 5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene
• SMILES: CC(C)(C)c1cc2ccc3ccc(-c4ccc5c(c4)C(C)(C)c4cc(-c6cc7ccc8ccccc8c7c7ccccc67)ccc4-5)c4ccc(c1)c2c34
• InChI: InChI=1S/C53H40/c1-52(2,3)38-26-35-17-15-32-18-22-39(45-25-21-36(27-38)49(35)51(32)45)33-19-23-42-43-24-20-34(30-48(43)53(4,5)47(42)29-33)46-28-37-16-14-31-10-6-7-11-40(31)50(37)44-13-9-8-12-41(44)46/h6-30H,1-5H3
• InChIKey: LTZAUOVLXGPGET-UHFFFAOYSA-N
• XLogP: 14.98
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.90
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene?

The IUPAC name of 5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene (CID 58390243) is 5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene.

What is the SMILES notation for 5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene?

The canonical SMILES for 5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene is CC(C)(C)c1cc2ccc3ccc(-c4ccc5c(c4)C(C)(C)c4cc(-c6cc7ccc8ccccc8c7c7ccccc67)ccc4-5)c4ccc(c1)c2c34.

What is the InChIKey of 5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene?

The InChIKey is LTZAUOVLXGPGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40/c1-52(2,3)38-26-35-17-15-32-18-22-39(45-25-21-36(27-38)49(35)51(32)45)33-19-23-42-43-24-20-34(30-48(43)53(4,5)47(42)29-33)46-28-37-16-14-31-10-6-7-11-40(31)50(37)44-13-9-8-12-41(44)46/h6-30H,1-5H3.

What are the key properties of 5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene?

5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene has a molecular weight of 676.90 g/mol, XLogP of 14.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene is sourced from PubChem (CID 58390243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).