6-[4-[2-phenanthren-9-yl-6-[4-[4-[2-phenanthren-9-yl-6-(4-quinolin-6-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]quinoline

C78H48N6 — CID 88558005

About 6-[4-[2-phenanthren-9-yl-6-[4-[4-[2-phenanthren-9-yl-6-(4-quinolin-6-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]quinoline

6-[4-[2-phenanthren-9-yl-6-[4-[4-[2-phenanthren-9-yl-6-(4-quinolin-6-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]quinoline (PubChem CID 88558005) has the molecular formula C78H48N6 and a molecular weight of 1069.28 g/mol. Its IUPAC name is 6-[4-[2-phenanthren-9-yl-6-[4-[4-[2-phenanthren-9-yl-6-(4-quinolin-6-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]quinoline.

Molecular Properties

• Compound Name: 6-[4-[2-phenanthren-9-yl-6-[4-[4-[2-phenanthren-9-yl-6-(4-quinolin-6-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]quinoline
• PubChem CID: 88558005
• Molecular Formula: C78H48N6
• Molecular Weight: 1069.28 g/mol
• Exact Mass: 1068.39
• IUPAC Name: 6-[4-[2-phenanthren-9-yl-6-[4-[4-[2-phenanthren-9-yl-6-(4-quinolin-6-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]quinoline
• SMILES: c1cnc2ccc(-c3ccc(-c4cc(-c5ccc(-c6ccc(-c7cc(-c8ccc(-c9ccc%10ncccc%10c9)cc8)nc(-c8cc9ccccc9c9ccccc89)n7)cc6)cc5)nc(-c5cc6ccccc6c6ccccc56)n4)cc3)cc2c1
• InChI: InChI=1S/C78H48N6/c1-3-15-63-59(11-1)45-69(67-19-7-5-17-65(63)67)77-81-73(47-75(83-77)55-33-25-51(26-34-55)57-37-39-71-61(43-57)13-9-41-79-71)53-29-21-49(22-30-53)50-23-31-54(32-24-50)74-48-76(56-35-27-52(28-36-56)58-38-40-72-62(44-58)14-10-42-80-72)84-78(82-74)70-46-60-12-2-4-16-64(60)66-18-6-8-20-68(66)70/h1-48H
• InChIKey: LVIONMHNEUNJFL-UHFFFAOYSA-N
• XLogP: 19.98
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.28
LogP ≤ 5	19.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-phenanthren-9-yl-6-[4-[4-[2-phenanthren-9-yl-6-(4-quinolin-6-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]quinoline?

The IUPAC name of 6-[4-[2-phenanthren-9-yl-6-[4-[4-[2-phenanthren-9-yl-6-(4-quinolin-6-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]quinoline (CID 88558005) is 6-[4-[2-phenanthren-9-yl-6-[4-[4-[2-phenanthren-9-yl-6-(4-quinolin-6-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]quinoline.

What is the SMILES notation for 6-[4-[2-phenanthren-9-yl-6-[4-[4-[2-phenanthren-9-yl-6-(4-quinolin-6-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]quinoline?

The canonical SMILES for 6-[4-[2-phenanthren-9-yl-6-[4-[4-[2-phenanthren-9-yl-6-(4-quinolin-6-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]quinoline is c1cnc2ccc(-c3ccc(-c4cc(-c5ccc(-c6ccc(-c7cc(-c8ccc(-c9ccc%10ncccc%10c9)cc8)nc(-c8cc9ccccc9c9ccccc89)n7)cc6)cc5)nc(-c5cc6ccccc6c6ccccc56)n4)cc3)cc2c1.

What is the InChIKey of 6-[4-[2-phenanthren-9-yl-6-[4-[4-[2-phenanthren-9-yl-6-(4-quinolin-6-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]quinoline?

The InChIKey is LVIONMHNEUNJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H48N6/c1-3-15-63-59(11-1)45-69(67-19-7-5-17-65(63)67)77-81-73(47-75(83-77)55-33-25-51(26-34-55)57-37-39-71-61(43-57)13-9-41-79-71)53-29-21-49(22-30-53)50-23-31-54(32-24-50)74-48-76(56-35-27-52(28-36-56)58-38-40-72-62(44-58)14-10-42-80-72)84-78(82-74)70-46-60-12-2-4-16-64(60)66-18-6-8-20-68(66)70/h1-48H.

What are the key properties of 6-[4-[2-phenanthren-9-yl-6-[4-[4-[2-phenanthren-9-yl-6-(4-quinolin-6-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]quinoline?

6-[4-[2-phenanthren-9-yl-6-[4-[4-[2-phenanthren-9-yl-6-(4-quinolin-6-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]quinoline has a molecular weight of 1069.28 g/mol, XLogP of 19.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-phenanthren-9-yl-6-[4-[4-[2-phenanthren-9-yl-6-(4-quinolin-6-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]pyrimidin-4-yl]phenyl]quinoline is sourced from PubChem (CID 88558005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).