9-[4-[6-(4-pyridin-2-ylphenyl)-2-triphenylen-2-ylpyrimidin-4-yl]phenyl]carbazole

C51H32N4 — CID 121422890

About 9-[4-[6-(4-pyridin-2-ylphenyl)-2-triphenylen-2-ylpyrimidin-4-yl]phenyl]carbazole

9-[4-[6-(4-pyridin-2-ylphenyl)-2-triphenylen-2-ylpyrimidin-4-yl]phenyl]carbazole (PubChem CID 121422890) has the molecular formula C51H32N4 and a molecular weight of 700.85 g/mol. Its IUPAC name is 9-[4-[6-(4-pyridin-2-ylphenyl)-2-triphenylen-2-ylpyrimidin-4-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[6-(4-pyridin-2-ylphenyl)-2-triphenylen-2-ylpyrimidin-4-yl]phenyl]carbazole
• PubChem CID: 121422890
• Molecular Formula: C51H32N4
• Molecular Weight: 700.85 g/mol
• Exact Mass: 700.26
• IUPAC Name: 9-[4-[6-(4-pyridin-2-ylphenyl)-2-triphenylen-2-ylpyrimidin-4-yl]phenyl]carbazole
• SMILES: c1ccc(-c2ccc(-c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)nc(-c4ccc5c6ccccc6c6ccccc6c5c4)n3)cc2)nc1
• InChI: InChI=1S/C51H32N4/c1-2-13-40-38(11-1)39-12-3-4-14-41(39)45-31-36(26-29-42(40)45)51-53-47(34-22-20-33(21-23-34)46-17-9-10-30-52-46)32-48(54-51)35-24-27-37(28-25-35)55-49-18-7-5-15-43(49)44-16-6-8-19-50(44)55/h1-32H
• InChIKey: KUZGHEFMZZSZIT-UHFFFAOYSA-N
• XLogP: 13.10
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.85
LogP ≤ 5	13.10
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 9-[4-[6-(4-pyridin-2-ylphenyl)-2-triphenylen-2-ylpyrimidin-4-yl]phenyl]carbazole?

The IUPAC name of 9-[4-[6-(4-pyridin-2-ylphenyl)-2-triphenylen-2-ylpyrimidin-4-yl]phenyl]carbazole (CID 121422890) is 9-[4-[6-(4-pyridin-2-ylphenyl)-2-triphenylen-2-ylpyrimidin-4-yl]phenyl]carbazole.

What is the SMILES notation for 9-[4-[6-(4-pyridin-2-ylphenyl)-2-triphenylen-2-ylpyrimidin-4-yl]phenyl]carbazole?

The canonical SMILES for 9-[4-[6-(4-pyridin-2-ylphenyl)-2-triphenylen-2-ylpyrimidin-4-yl]phenyl]carbazole is c1ccc(-c2ccc(-c3cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)nc(-c4ccc5c6ccccc6c6ccccc6c5c4)n3)cc2)nc1.

What is the InChIKey of 9-[4-[6-(4-pyridin-2-ylphenyl)-2-triphenylen-2-ylpyrimidin-4-yl]phenyl]carbazole?

The InChIKey is KUZGHEFMZZSZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4/c1-2-13-40-38(11-1)39-12-3-4-14-41(39)45-31-36(26-29-42(40)45)51-53-47(34-22-20-33(21-23-34)46-17-9-10-30-52-46)32-48(54-51)35-24-27-37(28-25-35)55-49-18-7-5-15-43(49)44-16-6-8-19-50(44)55/h1-32H.

What are the key properties of 9-[4-[6-(4-pyridin-2-ylphenyl)-2-triphenylen-2-ylpyrimidin-4-yl]phenyl]carbazole?

9-[4-[6-(4-pyridin-2-ylphenyl)-2-triphenylen-2-ylpyrimidin-4-yl]phenyl]carbazole has a molecular weight of 700.85 g/mol, XLogP of 13.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[6-(4-pyridin-2-ylphenyl)-2-triphenylen-2-ylpyrimidin-4-yl]phenyl]carbazole is sourced from PubChem (CID 121422890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).