3-phenyl-2-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenanthro[9,10-d]imidazole

C48H30N4 — CID 59642893

About 3-phenyl-2-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenanthro[9,10-d]imidazole

3-phenyl-2-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenanthro[9,10-d]imidazole (PubChem CID 59642893) has the molecular formula C48H30N4 and a molecular weight of 662.80 g/mol. Its IUPAC name is 3-phenyl-2-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenanthro[9,10-d]imidazole.

Molecular Properties

• Compound Name: 3-phenyl-2-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenanthro[9,10-d]imidazole
• PubChem CID: 59642893
• Molecular Formula: C48H30N4
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.25
• IUPAC Name: 3-phenyl-2-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenanthro[9,10-d]imidazole
• SMILES: c1ccc(-n2c(-c3cccc(-c4nc5c6ccccc6c6ccccc6c5n4-c4ccccc4)c3)nc3c4ccccc4c4ccccc4c32)cc1
• InChI: InChI=1S/C48H30N4/c1-3-18-33(19-4-1)51-45-41-28-13-9-24-37(41)35-22-7-11-26-39(35)43(45)49-47(51)31-16-15-17-32(30-31)48-50-44-40-27-12-8-23-36(40)38-25-10-14-29-42(38)46(44)52(48)34-20-5-2-6-21-34/h1-30H
• InChIKey: UNEYAJYJNKRRIB-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.80
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenanthro[9,10-d]imidazole?

The IUPAC name of 3-phenyl-2-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenanthro[9,10-d]imidazole (CID 59642893) is 3-phenyl-2-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenanthro[9,10-d]imidazole.

What is the SMILES notation for 3-phenyl-2-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenanthro[9,10-d]imidazole?

The canonical SMILES for 3-phenyl-2-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenanthro[9,10-d]imidazole is c1ccc(-n2c(-c3cccc(-c4nc5c6ccccc6c6ccccc6c5n4-c4ccccc4)c3)nc3c4ccccc4c4ccccc4c32)cc1.

What is the InChIKey of 3-phenyl-2-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenanthro[9,10-d]imidazole?

The InChIKey is UNEYAJYJNKRRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4/c1-3-18-33(19-4-1)51-45-41-28-13-9-24-37(41)35-22-7-11-26-39(35)43(45)49-47(51)31-16-15-17-32(30-31)48-50-44-40-27-12-8-23-36(40)38-25-10-14-29-42(38)46(44)52(48)34-20-5-2-6-21-34/h1-30H.

What are the key properties of 3-phenyl-2-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenanthro[9,10-d]imidazole?

3-phenyl-2-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenanthro[9,10-d]imidazole has a molecular weight of 662.80 g/mol, XLogP of 12.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-2-[3-(3-phenylphenanthro[9,10-d]imidazol-2-yl)phenyl]phenanthro[9,10-d]imidazole is sourced from PubChem (CID 59642893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).