3,6-di(carbazol-9-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,12-dihydrotetracen-2-yl]carbazole

C69H44N6 — CID 139335356

About 3,6-di(carbazol-9-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,12-dihydrotetracen-2-yl]carbazole

3,6-di(carbazol-9-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,12-dihydrotetracen-2-yl]carbazole (PubChem CID 139335356) has the molecular formula C69H44N6 and a molecular weight of 957.15 g/mol. Its IUPAC name is 3,6-di(carbazol-9-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,12-dihydrotetracen-2-yl]carbazole.

Molecular Properties

• Compound Name: 3,6-di(carbazol-9-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,12-dihydrotetracen-2-yl]carbazole
• PubChem CID: 139335356
• Molecular Formula: C69H44N6
• Molecular Weight: 957.15 g/mol
• Exact Mass: 956.36
• IUPAC Name: 3,6-di(carbazol-9-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,12-dihydrotetracen-2-yl]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4cc5c(cc4c3)Cc3ccc(-n4c6ccc(-n7c8ccccc8c8ccccc87)cc6c6cc(-n7c8ccccc8c8ccccc87)ccc64)cc3C5)n2)cc1
• InChI: InChI=1S/C69H44N6/c1-3-15-43(16-4-1)67-70-68(44-17-5-2-6-18-44)72-69(71-67)47-28-27-45-35-50-39-51-40-52(30-29-46(51)36-49(50)38-48(45)37-47)73-65-33-31-53(74-61-23-11-7-19-55(61)56-20-8-12-24-62(56)74)41-59(65)60-42-54(32-34-66(60)73)75-63-25-13-9-21-57(63)58-22-10-14-26-64(58)75/h1-35,37-38,40-42H,36,39H2
• InChIKey: ITKUOGQLURDDAY-UHFFFAOYSA-N
• XLogP: 16.81
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.15
LogP ≤ 5	16.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,6-di(carbazol-9-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,12-dihydrotetracen-2-yl]carbazole?

The IUPAC name of 3,6-di(carbazol-9-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,12-dihydrotetracen-2-yl]carbazole (CID 139335356) is 3,6-di(carbazol-9-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,12-dihydrotetracen-2-yl]carbazole.

What is the SMILES notation for 3,6-di(carbazol-9-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,12-dihydrotetracen-2-yl]carbazole?

The canonical SMILES for 3,6-di(carbazol-9-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,12-dihydrotetracen-2-yl]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4cc5c(cc4c3)Cc3ccc(-n4c6ccc(-n7c8ccccc8c8ccccc87)cc6c6cc(-n7c8ccccc8c8ccccc87)ccc64)cc3C5)n2)cc1.

What is the InChIKey of 3,6-di(carbazol-9-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,12-dihydrotetracen-2-yl]carbazole?

The InChIKey is ITKUOGQLURDDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H44N6/c1-3-15-43(16-4-1)67-70-68(44-17-5-2-6-18-44)72-69(71-67)47-28-27-45-35-50-39-51-40-52(30-29-46(51)36-49(50)38-48(45)37-47)73-65-33-31-53(74-61-23-11-7-19-55(61)56-20-8-12-24-62(56)74)41-59(65)60-42-54(32-34-66(60)73)75-63-25-13-9-21-57(63)58-22-10-14-26-64(58)75/h1-35,37-38,40-42H,36,39H2.

What are the key properties of 3,6-di(carbazol-9-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,12-dihydrotetracen-2-yl]carbazole?

3,6-di(carbazol-9-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,12-dihydrotetracen-2-yl]carbazole has a molecular weight of 957.15 g/mol, XLogP of 16.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-di(carbazol-9-yl)-9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,12-dihydrotetracen-2-yl]carbazole is sourced from PubChem (CID 139335356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).