1-[3-[4-phenanthren-9-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-(3-phenylphenyl)carbazole

C65H41N5 — CID 168807754

About 1-[3-[4-phenanthren-9-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-(3-phenylphenyl)carbazole

1-[3-[4-phenanthren-9-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-(3-phenylphenyl)carbazole (PubChem CID 168807754) has the molecular formula C65H41N5 and a molecular weight of 892.08 g/mol. Its IUPAC name is 1-[3-[4-phenanthren-9-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-(3-phenylphenyl)carbazole.

Molecular Properties

• Compound Name: 1-[3-[4-phenanthren-9-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-(3-phenylphenyl)carbazole
• PubChem CID: 168807754
• Molecular Formula: C65H41N5
• Molecular Weight: 892.08 g/mol
• Exact Mass: 891.34
• IUPAC Name: 1-[3-[4-phenanthren-9-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-(3-phenylphenyl)carbazole
• SMILES: c1ccc(-c2cccc(-n3c4ccccc4c4cccc(-n5c6ccccc6c6cc(-c7nc(-c8ccccc8-c8ccccc8)nc(-c8cc9ccccc9c9ccccc89)n7)ccc65)c43)c2)cc1
• InChI: InChI=1S/C65H41N5/c1-3-19-42(20-4-1)44-24-17-25-47(39-44)69-58-34-15-13-30-52(58)54-33-18-36-61(62(54)69)70-59-35-16-14-31-53(59)56-41-46(37-38-60(56)70)63-66-64(55-32-12-9-26-48(55)43-21-5-2-6-22-43)68-65(67-63)57-40-45-23-7-8-27-49(45)50-28-10-11-29-51(50)57/h1-41H
• InChIKey: MVTPOMUOYVFFAD-UHFFFAOYSA-N
• XLogP: 16.71
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.08
LogP ≤ 5	16.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-phenanthren-9-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-(3-phenylphenyl)carbazole?

The IUPAC name of 1-[3-[4-phenanthren-9-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-(3-phenylphenyl)carbazole (CID 168807754) is 1-[3-[4-phenanthren-9-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-(3-phenylphenyl)carbazole.

What is the SMILES notation for 1-[3-[4-phenanthren-9-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-(3-phenylphenyl)carbazole?

The canonical SMILES for 1-[3-[4-phenanthren-9-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-(3-phenylphenyl)carbazole is c1ccc(-c2cccc(-n3c4ccccc4c4cccc(-n5c6ccccc6c6cc(-c7nc(-c8ccccc8-c8ccccc8)nc(-c8cc9ccccc9c9ccccc89)n7)ccc65)c43)c2)cc1.

What is the InChIKey of 1-[3-[4-phenanthren-9-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-(3-phenylphenyl)carbazole?

The InChIKey is MVTPOMUOYVFFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H41N5/c1-3-19-42(20-4-1)44-24-17-25-47(39-44)69-58-34-15-13-30-52(58)54-33-18-36-61(62(54)69)70-59-35-16-14-31-53(59)56-41-46(37-38-60(56)70)63-66-64(55-32-12-9-26-48(55)43-21-5-2-6-22-43)68-65(67-63)57-40-45-23-7-8-27-49(45)50-28-10-11-29-51(50)57/h1-41H.

What are the key properties of 1-[3-[4-phenanthren-9-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-(3-phenylphenyl)carbazole?

1-[3-[4-phenanthren-9-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-(3-phenylphenyl)carbazole has a molecular weight of 892.08 g/mol, XLogP of 16.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-phenanthren-9-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]carbazol-9-yl]-9-(3-phenylphenyl)carbazole is sourced from PubChem (CID 168807754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).