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

C65H39N5S — CID 168807726

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

1-[3-(4-dibenzothiophen-4-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-(3-phenylphenyl)carbazole (PubChem CID 168807726) has the molecular formula C65H39N5S and a molecular weight of 922.13 g/mol. Its IUPAC name is 1-[3-(4-dibenzothiophen-4-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-(3-phenylphenyl)carbazole.

Molecular Properties

• Compound Name: 1-[3-(4-dibenzothiophen-4-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-(3-phenylphenyl)carbazole
• PubChem CID: 168807726
• Molecular Formula: C65H39N5S
• Molecular Weight: 922.13 g/mol
• Exact Mass: 921.29
• IUPAC Name: 1-[3-(4-dibenzothiophen-4-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-(3-phenylphenyl)carbazole
• SMILES: c1ccc(-c2cccc(-n3c4ccccc4c4cccc(-n5c6ccccc6c6cc(-c7nc(-c8cc9ccccc9c9ccccc89)nc(-c8cccc9c8sc8ccccc89)n7)ccc65)c43)c2)cc1
• InChI: InChI=1S/C65H39N5S/c1-2-17-40(18-3-1)41-20-14-21-44(37-41)69-56-31-11-8-25-48(56)51-28-16-33-59(61(51)69)70-57-32-12-9-26-49(57)54-39-43(35-36-58(54)70)63-66-64(53-30-15-29-52-50-27-10-13-34-60(50)71-62(52)53)68-65(67-63)55-38-42-19-4-5-22-45(42)46-23-6-7-24-47(46)55/h1-39H
• InChIKey: FFXOSOPNCNODMZ-UHFFFAOYSA-N
• XLogP: 17.41
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.13
LogP ≤ 5	17.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 1-[3-(4-dibenzothiophen-4-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-(3-phenylphenyl)carbazole (CID 168807726) is 1-[3-(4-dibenzothiophen-4-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-(3-phenylphenyl)carbazole.

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

The canonical SMILES for 1-[3-(4-dibenzothiophen-4-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-(3-phenylphenyl)carbazole is c1ccc(-c2cccc(-n3c4ccccc4c4cccc(-n5c6ccccc6c6cc(-c7nc(-c8cc9ccccc9c9ccccc89)nc(-c8cccc9c8sc8ccccc89)n7)ccc65)c43)c2)cc1.

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

The InChIKey is FFXOSOPNCNODMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H39N5S/c1-2-17-40(18-3-1)41-20-14-21-44(37-41)69-56-31-11-8-25-48(56)51-28-16-33-59(61(51)69)70-57-32-12-9-26-49(57)54-39-43(35-36-58(54)70)63-66-64(53-30-15-29-52-50-27-10-13-34-60(50)71-62(52)53)68-65(67-63)55-38-42-19-4-5-22-45(42)46-23-6-7-24-47(46)55/h1-39H.

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

1-[3-(4-dibenzothiophen-4-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-(3-phenylphenyl)carbazole has a molecular weight of 922.13 g/mol, XLogP of 17.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-dibenzothiophen-4-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)carbazol-9-yl]-9-(3-phenylphenyl)carbazole is sourced from PubChem (CID 168807726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).