7-phenyl-2-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]benzo[b][1,10]phenanthroline

C54H34N4 — CID 134559520

About 7-phenyl-2-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]benzo[b][1,10]phenanthroline

7-phenyl-2-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]benzo[b][1,10]phenanthroline (PubChem CID 134559520) has the molecular formula C54H34N4 and a molecular weight of 738.89 g/mol. Its IUPAC name is 7-phenyl-2-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]benzo[b][1,10]phenanthroline.

Molecular Properties

• Compound Name: 7-phenyl-2-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]benzo[b][1,10]phenanthroline
• PubChem CID: 134559520
• Molecular Formula: C54H34N4
• Molecular Weight: 738.89 g/mol
• Exact Mass: 738.28
• IUPAC Name: 7-phenyl-2-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]benzo[b][1,10]phenanthroline
• SMILES: c1ccc(-c2ccc(-c3cc(-c4ccc5cc(-c6ccc7ccc8c(-c9ccccc9)c9ccccc9nc8c7n6)ccc5c4)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C54H34N4/c1-4-12-35(13-5-1)36-20-22-37(23-21-36)49-34-50(58-54(57-49)40-16-8-3-9-17-40)44-27-25-41-32-43(26-24-42(41)33-44)47-31-29-39-28-30-46-51(38-14-6-2-7-15-38)45-18-10-11-19-48(45)56-53(46)52(39)55-47/h1-34H
• InChIKey: WECSNGSRIXRVRB-UHFFFAOYSA-N
• XLogP: 13.88
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.89
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-2-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]benzo[b][1,10]phenanthroline?

The IUPAC name of 7-phenyl-2-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]benzo[b][1,10]phenanthroline (CID 134559520) is 7-phenyl-2-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]benzo[b][1,10]phenanthroline.

What is the SMILES notation for 7-phenyl-2-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]benzo[b][1,10]phenanthroline?

The canonical SMILES for 7-phenyl-2-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]benzo[b][1,10]phenanthroline is c1ccc(-c2ccc(-c3cc(-c4ccc5cc(-c6ccc7ccc8c(-c9ccccc9)c9ccccc9nc8c7n6)ccc5c4)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 7-phenyl-2-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]benzo[b][1,10]phenanthroline?

The InChIKey is WECSNGSRIXRVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4/c1-4-12-35(13-5-1)36-20-22-37(23-21-36)49-34-50(58-54(57-49)40-16-8-3-9-17-40)44-27-25-41-32-43(26-24-42(41)33-44)47-31-29-39-28-30-46-51(38-14-6-2-7-15-38)45-18-10-11-19-48(45)56-53(46)52(39)55-47/h1-34H.

What are the key properties of 7-phenyl-2-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]benzo[b][1,10]phenanthroline?

7-phenyl-2-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]benzo[b][1,10]phenanthroline has a molecular weight of 738.89 g/mol, XLogP of 13.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-phenyl-2-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]benzo[b][1,10]phenanthroline is sourced from PubChem (CID 134559520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).