2-[4-[7-(9,9-dimethylacridin-10-yl)-9,9-diethylfluoren-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole

C59H47N3 — CID 142737536

About 2-[4-[7-(9,9-dimethylacridin-10-yl)-9,9-diethylfluoren-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole

2-[4-[7-(9,9-dimethylacridin-10-yl)-9,9-diethylfluoren-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole (PubChem CID 142737536) has the molecular formula C59H47N3 and a molecular weight of 798.05 g/mol. Its IUPAC name is 2-[4-[7-(9,9-dimethylacridin-10-yl)-9,9-diethylfluoren-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole.

Molecular Properties

• Compound Name: 2-[4-[7-(9,9-dimethylacridin-10-yl)-9,9-diethylfluoren-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole
• PubChem CID: 142737536
• Molecular Formula: C59H47N3
• Molecular Weight: 798.05 g/mol
• Exact Mass: 797.38
• IUPAC Name: 2-[4-[7-(9,9-dimethylacridin-10-yl)-9,9-diethylfluoren-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole
• SMILES: CCC1(CC)c2cc(-c3ccc(-c4nc5c6ccccc6c6ccccc6c5n4-c4ccccc4)cc3)ccc2-c2ccc(N3c4ccccc4C(C)(C)c4ccccc43)cc21
• InChI: InChI=1S/C59H47N3/c1-5-59(6-2)51-36-40(32-34-45(51)46-35-33-42(37-52(46)59)61-53-26-16-14-24-49(53)58(3,4)50-25-15-17-27-54(50)61)38-28-30-39(31-29-38)57-60-55-47-22-12-10-20-43(47)44-21-11-13-23-48(44)56(55)62(57)41-18-8-7-9-19-41/h7-37H,5-6H2,1-4H3
• InChIKey: AGURKPRUBZJMNZ-UHFFFAOYSA-N
• XLogP: 15.86
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.05
LogP ≤ 5	15.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(9,9-dimethylacridin-10-yl)-9,9-diethylfluoren-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole?

The IUPAC name of 2-[4-[7-(9,9-dimethylacridin-10-yl)-9,9-diethylfluoren-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole (CID 142737536) is 2-[4-[7-(9,9-dimethylacridin-10-yl)-9,9-diethylfluoren-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole.

What is the SMILES notation for 2-[4-[7-(9,9-dimethylacridin-10-yl)-9,9-diethylfluoren-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole?

The canonical SMILES for 2-[4-[7-(9,9-dimethylacridin-10-yl)-9,9-diethylfluoren-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole is CCC1(CC)c2cc(-c3ccc(-c4nc5c6ccccc6c6ccccc6c5n4-c4ccccc4)cc3)ccc2-c2ccc(N3c4ccccc4C(C)(C)c4ccccc43)cc21.

What is the InChIKey of 2-[4-[7-(9,9-dimethylacridin-10-yl)-9,9-diethylfluoren-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole?

The InChIKey is AGURKPRUBZJMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H47N3/c1-5-59(6-2)51-36-40(32-34-45(51)46-35-33-42(37-52(46)59)61-53-26-16-14-24-49(53)58(3,4)50-25-15-17-27-54(50)61)38-28-30-39(31-29-38)57-60-55-47-22-12-10-20-43(47)44-21-11-13-23-48(44)56(55)62(57)41-18-8-7-9-19-41/h7-37H,5-6H2,1-4H3.

What are the key properties of 2-[4-[7-(9,9-dimethylacridin-10-yl)-9,9-diethylfluoren-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole?

2-[4-[7-(9,9-dimethylacridin-10-yl)-9,9-diethylfluoren-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole has a molecular weight of 798.05 g/mol, XLogP of 15.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(9,9-dimethylacridin-10-yl)-9,9-diethylfluoren-2-yl]phenyl]-3-phenylphenanthro[9,10-d]imidazole is sourced from PubChem (CID 142737536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).