1-[4-[9,9-dimethyl-7-(4-pyren-2-ylphenyl)-7,8-dihydrofluoren-2-yl]phenyl]pyrene

C59H40 — CID 143159150

About 1-[4-[9,9-dimethyl-7-(4-pyren-2-ylphenyl)-7,8-dihydrofluoren-2-yl]phenyl]pyrene

1-[4-[9,9-dimethyl-7-(4-pyren-2-ylphenyl)-7,8-dihydrofluoren-2-yl]phenyl]pyrene (PubChem CID 143159150) has the molecular formula C59H40 and a molecular weight of 748.97 g/mol. Its IUPAC name is 1-[4-[9,9-dimethyl-7-(4-pyren-2-ylphenyl)-7,8-dihydrofluoren-2-yl]phenyl]pyrene.

Molecular Properties

• Compound Name: 1-[4-[9,9-dimethyl-7-(4-pyren-2-ylphenyl)-7,8-dihydrofluoren-2-yl]phenyl]pyrene
• PubChem CID: 143159150
• Molecular Formula: C59H40
• Molecular Weight: 748.97 g/mol
• Exact Mass: 748.31
• IUPAC Name: 1-[4-[9,9-dimethyl-7-(4-pyren-2-ylphenyl)-7,8-dihydrofluoren-2-yl]phenyl]pyrene
• SMILES: CC1(C)C2=C(C=CC(c3ccc(-c4cc5ccc6cccc7ccc(c4)c5c67)cc3)C2)c2ccc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)cc21
• InChI: InChI=1S/C59H40/c1-59(2)53-33-44(35-9-11-37(12-10-35)48-31-46-21-19-39-5-3-6-40-20-22-47(32-48)57(46)55(39)40)25-28-50(53)51-29-26-45(34-54(51)59)36-13-15-38(16-14-36)49-27-23-43-18-17-41-7-4-8-42-24-30-52(49)58(43)56(41)42/h3-32,34,44H,33H2,1-2H3
• InChIKey: USXRVKZZQBVAGO-UHFFFAOYSA-N
• XLogP: 16.27
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.97
LogP ≤ 5	16.27
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 1-[4-[9,9-dimethyl-7-(4-pyren-2-ylphenyl)-7,8-dihydrofluoren-2-yl]phenyl]pyrene?

The IUPAC name of 1-[4-[9,9-dimethyl-7-(4-pyren-2-ylphenyl)-7,8-dihydrofluoren-2-yl]phenyl]pyrene (CID 143159150) is 1-[4-[9,9-dimethyl-7-(4-pyren-2-ylphenyl)-7,8-dihydrofluoren-2-yl]phenyl]pyrene.

What is the SMILES notation for 1-[4-[9,9-dimethyl-7-(4-pyren-2-ylphenyl)-7,8-dihydrofluoren-2-yl]phenyl]pyrene?

The canonical SMILES for 1-[4-[9,9-dimethyl-7-(4-pyren-2-ylphenyl)-7,8-dihydrofluoren-2-yl]phenyl]pyrene is CC1(C)C2=C(C=CC(c3ccc(-c4cc5ccc6cccc7ccc(c4)c5c67)cc3)C2)c2ccc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)cc21.

What is the InChIKey of 1-[4-[9,9-dimethyl-7-(4-pyren-2-ylphenyl)-7,8-dihydrofluoren-2-yl]phenyl]pyrene?

The InChIKey is USXRVKZZQBVAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40/c1-59(2)53-33-44(35-9-11-37(12-10-35)48-31-46-21-19-39-5-3-6-40-20-22-47(32-48)57(46)55(39)40)25-28-50(53)51-29-26-45(34-54(51)59)36-13-15-38(16-14-36)49-27-23-43-18-17-41-7-4-8-42-24-30-52(49)58(43)56(41)42/h3-32,34,44H,33H2,1-2H3.

What are the key properties of 1-[4-[9,9-dimethyl-7-(4-pyren-2-ylphenyl)-7,8-dihydrofluoren-2-yl]phenyl]pyrene?

1-[4-[9,9-dimethyl-7-(4-pyren-2-ylphenyl)-7,8-dihydrofluoren-2-yl]phenyl]pyrene has a molecular weight of 748.97 g/mol, XLogP of 16.27, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[9,9-dimethyl-7-(4-pyren-2-ylphenyl)-7,8-dihydrofluoren-2-yl]phenyl]pyrene is sourced from PubChem (CID 143159150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).