9-cyclohexa-1,5-dien-1-yl-3-[7-[3-(3,5-diphenylphenyl)phenyl]-11,12-didehydrotriphenylen-2-yl]-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]carbazole

C90H57N3 — CID 138739738

About 9-cyclohexa-1,5-dien-1-yl-3-[7-[3-(3,5-diphenylphenyl)phenyl]-11,12-didehydrotriphenylen-2-yl]-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]carbazole

9-cyclohexa-1,5-dien-1-yl-3-[7-[3-(3,5-diphenylphenyl)phenyl]-11,12-didehydrotriphenylen-2-yl]-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]carbazole (PubChem CID 138739738) has the molecular formula C90H57N3 and a molecular weight of 1180.47 g/mol. Its IUPAC name is 9-cyclohexa-1,5-dien-1-yl-3-[7-[3-(3,5-diphenylphenyl)phenyl]-11,12-didehydrotriphenylen-2-yl]-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]carbazole.

Molecular Properties

• Compound Name: 9-cyclohexa-1,5-dien-1-yl-3-[7-[3-(3,5-diphenylphenyl)phenyl]-11,12-didehydrotriphenylen-2-yl]-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]carbazole
• PubChem CID: 138739738
• Molecular Formula: C90H57N3
• Molecular Weight: 1180.47 g/mol
• Exact Mass: 1179.46
• IUPAC Name: 9-cyclohexa-1,5-dien-1-yl-3-[7-[3-(3,5-diphenylphenyl)phenyl]-11,12-didehydrotriphenylen-2-yl]-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]carbazole
• SMILES: c1ccc2c(c#1)c1cc(-c3ccc4c(c3)c3cc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)ccc3n4C3=CCCC=C3)ccc1c1ccc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)cc21
• InChI: InChI=1S/C90H57N3/c1-5-20-58(21-6-1)67-49-68(59-22-7-2-8-23-59)51-69(50-67)61-25-19-24-60(48-61)62-36-42-75-76-43-37-63(53-80(76)74-31-14-13-30-73(74)79(75)52-62)66-40-46-89-83(56-66)84-57-72(41-47-90(84)92(89)71-28-11-4-12-29-71)93-86-35-18-16-33-78(86)82-55-65(39-45-88(82)93)64-38-44-87-81(54-64)77-32-15-17-34-85(77)91(87)70-26-9-3-10-27-70/h1-3,5-11,13,15-30,32-57H,4,12H2
• InChIKey: LQXNXOJXLXAJGV-UHFFFAOYSA-N
• XLogP: 24.24
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1180.47
LogP ≤ 5	24.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexa-1,5-dien-1-yl-3-[7-[3-(3,5-diphenylphenyl)phenyl]-11,12-didehydrotriphenylen-2-yl]-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]carbazole?

The IUPAC name of 9-cyclohexa-1,5-dien-1-yl-3-[7-[3-(3,5-diphenylphenyl)phenyl]-11,12-didehydrotriphenylen-2-yl]-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]carbazole (CID 138739738) is 9-cyclohexa-1,5-dien-1-yl-3-[7-[3-(3,5-diphenylphenyl)phenyl]-11,12-didehydrotriphenylen-2-yl]-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]carbazole.

What is the SMILES notation for 9-cyclohexa-1,5-dien-1-yl-3-[7-[3-(3,5-diphenylphenyl)phenyl]-11,12-didehydrotriphenylen-2-yl]-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]carbazole?

The canonical SMILES for 9-cyclohexa-1,5-dien-1-yl-3-[7-[3-(3,5-diphenylphenyl)phenyl]-11,12-didehydrotriphenylen-2-yl]-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]carbazole is c1ccc2c(c#1)c1cc(-c3ccc4c(c3)c3cc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)ccc3n4C3=CCCC=C3)ccc1c1ccc(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3)cc21.

What is the InChIKey of 9-cyclohexa-1,5-dien-1-yl-3-[7-[3-(3,5-diphenylphenyl)phenyl]-11,12-didehydrotriphenylen-2-yl]-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]carbazole?

The InChIKey is LQXNXOJXLXAJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H57N3/c1-5-20-58(21-6-1)67-49-68(59-22-7-2-8-23-59)51-69(50-67)61-25-19-24-60(48-61)62-36-42-75-76-43-37-63(53-80(76)74-31-14-13-30-73(74)79(75)52-62)66-40-46-89-83(56-66)84-57-72(41-47-90(84)92(89)71-28-11-4-12-29-71)93-86-35-18-16-33-78(86)82-55-65(39-45-88(82)93)64-38-44-87-81(54-64)77-32-15-17-34-85(77)91(87)70-26-9-3-10-27-70/h1-3,5-11,13,15-30,32-57H,4,12H2.

What are the key properties of 9-cyclohexa-1,5-dien-1-yl-3-[7-[3-(3,5-diphenylphenyl)phenyl]-11,12-didehydrotriphenylen-2-yl]-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]carbazole?

9-cyclohexa-1,5-dien-1-yl-3-[7-[3-(3,5-diphenylphenyl)phenyl]-11,12-didehydrotriphenylen-2-yl]-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]carbazole has a molecular weight of 1180.47 g/mol, XLogP of 24.24, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-cyclohexa-1,5-dien-1-yl-3-[7-[3-(3,5-diphenylphenyl)phenyl]-11,12-didehydrotriphenylen-2-yl]-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]carbazole is sourced from PubChem (CID 138739738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).