4-phenanthren-2-yl-6-[4-[5-[4-(6-phenanthren-2-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-2-phenylpyrimidine

C70H44N4 — CID 122448075

About 4-phenanthren-2-yl-6-[4-[5-[4-(6-phenanthren-2-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-2-phenylpyrimidine

4-phenanthren-2-yl-6-[4-[5-[4-(6-phenanthren-2-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-2-phenylpyrimidine (PubChem CID 122448075) has the molecular formula C70H44N4 and a molecular weight of 941.15 g/mol. Its IUPAC name is 4-phenanthren-2-yl-6-[4-[5-[4-(6-phenanthren-2-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-2-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-phenanthren-2-yl-6-[4-[5-[4-(6-phenanthren-2-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-2-phenylpyrimidine
• PubChem CID: 122448075
• Molecular Formula: C70H44N4
• Molecular Weight: 941.15 g/mol
• Exact Mass: 940.36
• IUPAC Name: 4-phenanthren-2-yl-6-[4-[5-[4-(6-phenanthren-2-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-2-phenylpyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cccc5c(-c6ccc(-c7cc(-c8ccc9c(ccc%10ccccc%109)c8)nc(-c8ccccc8)n7)cc6)cccc45)cc3)cc(-c3ccc4c(ccc5ccccc54)c3)n2)cc1
• InChI: InChI=1S/C70H44N4/c1-3-15-51(16-4-1)69-71-65(43-67(73-69)55-37-39-61-53(41-55)35-29-45-13-7-9-19-57(45)61)49-31-25-47(26-32-49)59-21-11-24-64-60(22-12-23-63(59)64)48-27-33-50(34-28-48)66-44-68(74-70(72-66)52-17-5-2-6-18-52)56-38-40-62-54(42-56)36-30-46-14-8-10-20-58(46)62/h1-44H
• InChIKey: SFJIFFJLNDGVBR-UHFFFAOYSA-N
• XLogP: 18.37
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.15
LogP ≤ 5	18.37
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 4-phenanthren-2-yl-6-[4-[5-[4-(6-phenanthren-2-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-2-phenylpyrimidine?

The IUPAC name of 4-phenanthren-2-yl-6-[4-[5-[4-(6-phenanthren-2-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-2-phenylpyrimidine (CID 122448075) is 4-phenanthren-2-yl-6-[4-[5-[4-(6-phenanthren-2-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-2-phenylpyrimidine.

What is the SMILES notation for 4-phenanthren-2-yl-6-[4-[5-[4-(6-phenanthren-2-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-2-phenylpyrimidine?

The canonical SMILES for 4-phenanthren-2-yl-6-[4-[5-[4-(6-phenanthren-2-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-2-phenylpyrimidine is c1ccc(-c2nc(-c3ccc(-c4cccc5c(-c6ccc(-c7cc(-c8ccc9c(ccc%10ccccc%109)c8)nc(-c8ccccc8)n7)cc6)cccc45)cc3)cc(-c3ccc4c(ccc5ccccc54)c3)n2)cc1.

What is the InChIKey of 4-phenanthren-2-yl-6-[4-[5-[4-(6-phenanthren-2-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-2-phenylpyrimidine?

The InChIKey is SFJIFFJLNDGVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H44N4/c1-3-15-51(16-4-1)69-71-65(43-67(73-69)55-37-39-61-53(41-55)35-29-45-13-7-9-19-57(45)61)49-31-25-47(26-32-49)59-21-11-24-64-60(22-12-23-63(59)64)48-27-33-50(34-28-48)66-44-68(74-70(72-66)52-17-5-2-6-18-52)56-38-40-62-54(42-56)36-30-46-14-8-10-20-58(46)62/h1-44H.

What are the key properties of 4-phenanthren-2-yl-6-[4-[5-[4-(6-phenanthren-2-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-2-phenylpyrimidine?

4-phenanthren-2-yl-6-[4-[5-[4-(6-phenanthren-2-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-2-phenylpyrimidine has a molecular weight of 941.15 g/mol, XLogP of 18.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenanthren-2-yl-6-[4-[5-[4-(6-phenanthren-2-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 122448075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).