4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline

C114H72N6 — CID 159478984

About 4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline

4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline (PubChem CID 159478984) has the molecular formula C114H72N6 and a molecular weight of 1525.87 g/mol. Its IUPAC name is 4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline.

Molecular Properties

• Compound Name: 4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
• PubChem CID: 159478984
• Molecular Formula: C114H72N6
• Molecular Weight: 1525.87 g/mol
• Exact Mass: 1524.58
• IUPAC Name: 4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
• SMILES: c1cc(-c2ccc3ccccc3c2)cc(-c2cc(-c3ccc(-c4cncc5ccccc45)cc3)nc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)n2)c1.c1cc(-c2nc(-c3ccc(-c4cncc5ccccc45)cc3)cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)n2)cc(-c2cc3ccccc3c3ccccc23)c1
• InChI: InChI=1S/C59H37N3.C55H35N3/c1-4-17-47-43(12-1)33-54(52-22-9-7-20-50(47)52)38-24-28-40(29-25-38)57-35-58(41-30-26-39(27-31-41)56-37-60-36-46-14-3-6-19-49(46)56)62-59(61-57)45-16-11-15-42(32-45)55-34-44-13-2-5-18-48(44)51-21-8-10-23-53(51)55;1-2-11-41-30-43(29-20-36(41)10-1)42-14-9-15-45(31-42)54-33-53(39-25-21-38(22-26-39)52-35-56-34-46-13-4-6-17-48(46)52)57-55(58-54)40-27-23-37(24-28-40)51-32-44-12-3-5-16-47(44)49-18-7-8-19-50(49)51/h1-37H;1-35H
• InChIKey: LWTIFFIJZJUMRY-UHFFFAOYSA-N
• XLogP: 30.13
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1525.87
LogP ≤ 5	30.13
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 4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?

The IUPAC name of 4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline (CID 159478984) is 4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline.

What is the SMILES notation for 4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?

The canonical SMILES for 4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline is c1cc(-c2ccc3ccccc3c2)cc(-c2cc(-c3ccc(-c4cncc5ccccc45)cc3)nc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)n2)c1.c1cc(-c2nc(-c3ccc(-c4cncc5ccccc45)cc3)cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)n2)cc(-c2cc3ccccc3c3ccccc23)c1.

What is the InChIKey of 4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?

The InChIKey is LWTIFFIJZJUMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N3.C55H35N3/c1-4-17-47-43(12-1)33-54(52-22-9-7-20-50(47)52)38-24-28-40(29-25-38)57-35-58(41-30-26-39(27-31-41)56-37-60-36-46-14-3-6-19-49(46)56)62-59(61-57)45-16-11-15-42(32-45)55-34-44-13-2-5-18-48(44)51-21-8-10-23-53(51)55;1-2-11-41-30-43(29-20-36(41)10-1)42-14-9-15-45(31-42)54-33-53(39-25-21-38(22-26-39)52-35-56-34-46-13-4-6-17-48(46)52)57-55(58-54)40-27-23-37(24-28-40)51-32-44-12-3-5-16-47(44)49-18-7-8-19-50(49)51/h1-37H;1-35H.

What are the key properties of 4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?

4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline has a molecular weight of 1525.87 g/mol, XLogP of 30.13, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-(3-naphthalen-2-ylphenyl)-2-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenanthren-9-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline is sourced from PubChem (CID 159478984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).