9-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-carbazol-9-yl-7-(3,6-diphenylcarbazol-9-yl)carbazole

C71H48N6 — CID 88878767

About 9-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-carbazol-9-yl-7-(3,6-diphenylcarbazol-9-yl)carbazole

9-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-carbazol-9-yl-7-(3,6-diphenylcarbazol-9-yl)carbazole (PubChem CID 88878767) has the molecular formula C71H48N6 and a molecular weight of 985.21 g/mol. Its IUPAC name is 9-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-carbazol-9-yl-7-(3,6-diphenylcarbazol-9-yl)carbazole.

Molecular Properties

• Compound Name: 9-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-carbazol-9-yl-7-(3,6-diphenylcarbazol-9-yl)carbazole
• PubChem CID: 88878767
• Molecular Formula: C71H48N6
• Molecular Weight: 985.21 g/mol
• Exact Mass: 984.39
• IUPAC Name: 9-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-carbazol-9-yl-7-(3,6-diphenylcarbazol-9-yl)carbazole
• SMILES: Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3ccc(-n4c5cc(-n6c7ccccc7c7ccccc76)ccc5c5ccc(-n6c7ccc(-c8ccccc8)cc7c7cc(-c8ccccc8)ccc76)cc54)cc3)n2)cc1
• InChI: InChI=1S/C71H48N6/c1-45-21-25-49(26-22-45)69-72-70(50-27-23-46(2)24-28-50)74-71(73-69)51-29-33-54(34-30-51)75-67-43-55(76-63-19-11-9-17-57(63)58-18-10-12-20-64(58)76)35-37-59(67)60-38-36-56(44-68(60)75)77-65-39-31-52(47-13-5-3-6-14-47)41-61(65)62-42-53(32-40-66(62)77)48-15-7-4-8-16-48/h3-44H,1-2H3
• InChIKey: VBQQPDRZMJYCJR-UHFFFAOYSA-N
• XLogP: 18.11
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.21
LogP ≤ 5	18.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-carbazol-9-yl-7-(3,6-diphenylcarbazol-9-yl)carbazole?

The IUPAC name of 9-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-carbazol-9-yl-7-(3,6-diphenylcarbazol-9-yl)carbazole (CID 88878767) is 9-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-carbazol-9-yl-7-(3,6-diphenylcarbazol-9-yl)carbazole.

What is the SMILES notation for 9-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-carbazol-9-yl-7-(3,6-diphenylcarbazol-9-yl)carbazole?

The canonical SMILES for 9-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-carbazol-9-yl-7-(3,6-diphenylcarbazol-9-yl)carbazole is Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3ccc(-n4c5cc(-n6c7ccccc7c7ccccc76)ccc5c5ccc(-n6c7ccc(-c8ccccc8)cc7c7cc(-c8ccccc8)ccc76)cc54)cc3)n2)cc1.

What is the InChIKey of 9-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-carbazol-9-yl-7-(3,6-diphenylcarbazol-9-yl)carbazole?

The InChIKey is VBQQPDRZMJYCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H48N6/c1-45-21-25-49(26-22-45)69-72-70(50-27-23-46(2)24-28-50)74-71(73-69)51-29-33-54(34-30-51)75-67-43-55(76-63-19-11-9-17-57(63)58-18-10-12-20-64(58)76)35-37-59(67)60-38-36-56(44-68(60)75)77-65-39-31-52(47-13-5-3-6-14-47)41-61(65)62-42-53(32-40-66(62)77)48-15-7-4-8-16-48/h3-44H,1-2H3.

What are the key properties of 9-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-carbazol-9-yl-7-(3,6-diphenylcarbazol-9-yl)carbazole?

9-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-carbazol-9-yl-7-(3,6-diphenylcarbazol-9-yl)carbazole has a molecular weight of 985.21 g/mol, XLogP of 18.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-carbazol-9-yl-7-(3,6-diphenylcarbazol-9-yl)carbazole is sourced from PubChem (CID 88878767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).