9-naphthalen-2-yl-2-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]triphenylen-2-yl]carbazole

C62H39N3 — CID 139366428

About 9-naphthalen-2-yl-2-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]triphenylen-2-yl]carbazole

9-naphthalen-2-yl-2-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]triphenylen-2-yl]carbazole (PubChem CID 139366428) has the molecular formula C62H39N3 and a molecular weight of 826.02 g/mol. Its IUPAC name is 9-naphthalen-2-yl-2-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]triphenylen-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-naphthalen-2-yl-2-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]triphenylen-2-yl]carbazole
• PubChem CID: 139366428
• Molecular Formula: C62H39N3
• Molecular Weight: 826.02 g/mol
• Exact Mass: 825.31
• IUPAC Name: 9-naphthalen-2-yl-2-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]triphenylen-2-yl]carbazole
• SMILES: c1ccc(-c2ccc(-c3cc(-c4cccc5c6ccccc6c6cc(-c7ccc8c9ccccc9n(-c9ccc%10ccccc%10c9)c8c7)ccc6c45)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C62H39N3/c1-3-14-40(15-4-1)42-26-28-43(29-27-42)57-39-58(64-62(63-57)44-17-5-2-6-18-44)55-24-13-23-53-49-20-9-10-21-50(49)56-37-46(32-35-54(56)61(53)55)47-31-34-52-51-22-11-12-25-59(51)65(60(52)38-47)48-33-30-41-16-7-8-19-45(41)36-48/h1-39H
• InChIKey: MWNKPDODKGLGEM-UHFFFAOYSA-N
• XLogP: 16.52
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.02
LogP ≤ 5	16.52
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 9-naphthalen-2-yl-2-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]triphenylen-2-yl]carbazole?

The IUPAC name of 9-naphthalen-2-yl-2-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]triphenylen-2-yl]carbazole (CID 139366428) is 9-naphthalen-2-yl-2-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]triphenylen-2-yl]carbazole.

What is the SMILES notation for 9-naphthalen-2-yl-2-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]triphenylen-2-yl]carbazole?

The canonical SMILES for 9-naphthalen-2-yl-2-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]triphenylen-2-yl]carbazole is c1ccc(-c2ccc(-c3cc(-c4cccc5c6ccccc6c6cc(-c7ccc8c9ccccc9n(-c9ccc%10ccccc%10c9)c8c7)ccc6c45)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 9-naphthalen-2-yl-2-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]triphenylen-2-yl]carbazole?

The InChIKey is MWNKPDODKGLGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39N3/c1-3-14-40(15-4-1)42-26-28-43(29-27-42)57-39-58(64-62(63-57)44-17-5-2-6-18-44)55-24-13-23-53-49-20-9-10-21-50(49)56-37-46(32-35-54(56)61(53)55)47-31-34-52-51-22-11-12-25-59(51)65(60(52)38-47)48-33-30-41-16-7-8-19-45(41)36-48/h1-39H.

What are the key properties of 9-naphthalen-2-yl-2-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]triphenylen-2-yl]carbazole?

9-naphthalen-2-yl-2-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]triphenylen-2-yl]carbazole has a molecular weight of 826.02 g/mol, XLogP of 16.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-naphthalen-2-yl-2-[5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]triphenylen-2-yl]carbazole is sourced from PubChem (CID 139366428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).