3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine

C64H40N4 — CID 176622556

About 3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine

3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine (PubChem CID 176622556) has the molecular formula C64H40N4 and a molecular weight of 865.05 g/mol. Its IUPAC name is 3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 176622556
• Molecular Formula: C64H40N4
• Molecular Weight: 865.05 g/mol
• Exact Mass: 864.33
• IUPAC Name: 3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine
• SMILES: c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4cc(-c5cnc6c7ccccc7c7ccccc7c6n5)cc(-c5cc6ccccc6c6ccccc56)c4)n3)cc2)cc1
• InChI: InChI=1S/C64H40N4/c1-3-15-41(16-4-1)43-27-31-45(32-28-43)59-39-60(46-33-29-44(30-34-46)42-17-5-2-6-18-42)68-64(67-59)50-36-48(58-38-47-19-7-8-20-51(47)52-21-9-10-24-55(52)58)35-49(37-50)61-40-65-62-56-25-13-11-22-53(56)54-23-12-14-26-57(54)63(62)66-61/h1-40H
• InChIKey: QUDSCEMWCDUHLS-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.05
LogP ≤ 5	16.70
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-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine (CID 176622556) is 3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4cc(-c5cnc6c7ccccc7c7ccccc7c6n5)cc(-c5cc6ccccc6c6ccccc56)c4)n3)cc2)cc1.

What is the InChIKey of 3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is QUDSCEMWCDUHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N4/c1-3-15-41(16-4-1)43-27-31-45(32-28-43)59-39-60(46-33-29-44(30-34-46)42-17-5-2-6-18-42)68-64(67-59)50-36-48(58-38-47-19-7-8-20-51(47)52-21-9-10-24-55(52)58)35-49(37-50)61-40-65-62-56-25-13-11-22-53(56)54-23-12-14-26-57(54)63(62)66-61/h1-40H.

What are the key properties of 3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine?

3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 865.05 g/mol, XLogP of 16.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-5-phenanthren-9-ylphenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 176622556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).