4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cycloheptyl]isoquinoline

C56H43N3 — CID 130450633

About 4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cycloheptyl]isoquinoline

4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cycloheptyl]isoquinoline (PubChem CID 130450633) has the molecular formula C56H43N3 and a molecular weight of 757.98 g/mol. Its IUPAC name is 4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cycloheptyl]isoquinoline.

Molecular Properties

• Compound Name: 4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cycloheptyl]isoquinoline
• PubChem CID: 130450633
• Molecular Formula: C56H43N3
• Molecular Weight: 757.98 g/mol
• Exact Mass: 757.35
• IUPAC Name: 4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cycloheptyl]isoquinoline
• SMILES: c1ccc(-c2ccc(-c3cc(C4CCCCC(c5cncc6ccccc56)C4)nc(-c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)n3)cc2)cc1
• InChI: InChI=1S/C56H43N3/c1-2-12-37(13-3-1)38-22-26-40(27-23-38)54-34-55(44-15-5-4-14-43(32-44)53-36-57-35-45-16-6-7-17-46(45)53)59-56(58-54)41-28-24-39(25-29-41)42-30-31-51-49-20-9-8-18-47(49)48-19-10-11-21-50(48)52(51)33-42/h1-3,6-13,16-31,33-36,43-44H,4-5,14-15,32H2
• InChIKey: YHUILGOCHUFTHS-UHFFFAOYSA-N
• XLogP: 14.98
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.98
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cycloheptyl]isoquinoline?

The IUPAC name of 4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cycloheptyl]isoquinoline (CID 130450633) is 4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cycloheptyl]isoquinoline.

What is the SMILES notation for 4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cycloheptyl]isoquinoline?

The canonical SMILES for 4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cycloheptyl]isoquinoline is c1ccc(-c2ccc(-c3cc(C4CCCCC(c5cncc6ccccc56)C4)nc(-c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)n3)cc2)cc1.

What is the InChIKey of 4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cycloheptyl]isoquinoline?

The InChIKey is YHUILGOCHUFTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H43N3/c1-2-12-37(13-3-1)38-22-26-40(27-23-38)54-34-55(44-15-5-4-14-43(32-44)53-36-57-35-45-16-6-7-17-46(45)53)59-56(58-54)41-28-24-39(25-29-41)42-30-31-51-49-20-9-8-18-47(49)48-19-10-11-21-50(48)52(51)33-42/h1-3,6-13,16-31,33-36,43-44H,4-5,14-15,32H2.

What are the key properties of 4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cycloheptyl]isoquinoline?

4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cycloheptyl]isoquinoline has a molecular weight of 757.98 g/mol, XLogP of 14.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-(4-phenylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidin-4-yl]cycloheptyl]isoquinoline is sourced from PubChem (CID 130450633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).