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

C63H40N4 — CID 139366556

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

9-(4-phenylphenyl)-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole (PubChem CID 139366556) has the molecular formula C63H40N4 and a molecular weight of 853.04 g/mol. Its IUPAC name is 9-(4-phenylphenyl)-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-(4-phenylphenyl)-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole
• PubChem CID: 139366556
• Molecular Formula: C63H40N4
• Molecular Weight: 853.04 g/mol
• Exact Mass: 852.33
• IUPAC Name: 9-(4-phenylphenyl)-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c6ccccc6c6cc(-c7ccc8c9ccccc9n(-c9ccc(-c%10ccccc%10)cc9)c8c7)ccc6c45)n3)cc2)cc1
• InChI: InChI=1S/C63H40N4/c1-4-15-41(16-5-1)43-27-29-46(30-28-43)62-64-61(45-19-8-3-9-20-45)65-63(66-62)56-25-14-24-54-50-21-10-11-22-51(50)57-39-47(34-38-55(57)60(54)56)48-33-37-53-52-23-12-13-26-58(52)67(59(53)40-48)49-35-31-44(32-36-49)42-17-6-2-7-18-42/h1-40H
• InChIKey: MZERDDLUGLEMKE-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.04
LogP ≤ 5	16.43
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-phenylphenyl)-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole?

The IUPAC name of 9-(4-phenylphenyl)-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole (CID 139366556) is 9-(4-phenylphenyl)-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole.

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

The canonical SMILES for 9-(4-phenylphenyl)-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5c6ccccc6c6cc(-c7ccc8c9ccccc9n(-c9ccc(-c%10ccccc%10)cc9)c8c7)ccc6c45)n3)cc2)cc1.

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

The InChIKey is MZERDDLUGLEMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N4/c1-4-15-41(16-5-1)43-27-29-46(30-28-43)62-64-61(45-19-8-3-9-20-45)65-63(66-62)56-25-14-24-54-50-21-10-11-22-51(50)57-39-47(34-38-55(57)60(54)56)48-33-37-53-52-23-12-13-26-58(52)67(59(53)40-48)49-35-31-44(32-36-49)42-17-6-2-7-18-42/h1-40H.

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

9-(4-phenylphenyl)-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole has a molecular weight of 853.04 g/mol, XLogP of 16.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-phenylphenyl)-2-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]triphenylen-2-yl]carbazole is sourced from PubChem (CID 139366556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).