9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-(trifluoromethyl)phenyl]-3,6-diphenylcarbazole

C77H49F3N4 — CID 162573706

About 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-(trifluoromethyl)phenyl]-3,6-diphenylcarbazole

9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-(trifluoromethyl)phenyl]-3,6-diphenylcarbazole (PubChem CID 162573706) has the molecular formula C77H49F3N4 and a molecular weight of 1087.26 g/mol. Its IUPAC name is 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-(trifluoromethyl)phenyl]-3,6-diphenylcarbazole.

Molecular Properties

• Compound Name: 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-(trifluoromethyl)phenyl]-3,6-diphenylcarbazole
• PubChem CID: 162573706
• Molecular Formula: C77H49F3N4
• Molecular Weight: 1087.26 g/mol
• Exact Mass: 1086.39
• IUPAC Name: 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-(trifluoromethyl)phenyl]-3,6-diphenylcarbazole
• SMILES: FC(F)(F)c1ccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc1-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
• InChI: InChI=1S/C77H49F3N4/c78-77(79,80)68-37-36-61(83-71-38-31-56(50-19-7-1-8-20-50)43-64(71)65-44-57(32-39-72(65)83)51-21-9-2-10-22-51)48-62(68)63-47-60(70-49-69(54-27-15-5-16-28-54)81-76(82-70)55-29-17-6-18-30-55)35-42-73(63)84-74-40-33-58(52-23-11-3-12-24-52)45-66(74)67-46-59(34-41-75(67)84)53-25-13-4-14-26-53/h1-49H
• InChIKey: VQXNNUSJPDYWGH-UHFFFAOYSA-N
• XLogP: 21.03
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.26
LogP ≤ 5	21.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-(trifluoromethyl)phenyl]-3,6-diphenylcarbazole?

The IUPAC name of 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-(trifluoromethyl)phenyl]-3,6-diphenylcarbazole (CID 162573706) is 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-(trifluoromethyl)phenyl]-3,6-diphenylcarbazole.

What is the SMILES notation for 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-(trifluoromethyl)phenyl]-3,6-diphenylcarbazole?

The canonical SMILES for 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-(trifluoromethyl)phenyl]-3,6-diphenylcarbazole is FC(F)(F)c1ccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)cc1-c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.

What is the InChIKey of 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-(trifluoromethyl)phenyl]-3,6-diphenylcarbazole?

The InChIKey is VQXNNUSJPDYWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H49F3N4/c78-77(79,80)68-37-36-61(83-71-38-31-56(50-19-7-1-8-20-50)43-64(71)65-44-57(32-39-72(65)83)51-21-9-2-10-22-51)48-62(68)63-47-60(70-49-69(54-27-15-5-16-28-54)81-76(82-70)55-29-17-6-18-30-55)35-42-73(63)84-74-40-33-58(52-23-11-3-12-24-52)45-66(74)67-46-59(34-41-75(67)84)53-25-13-4-14-26-53/h1-49H.

What are the key properties of 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-(trifluoromethyl)phenyl]-3,6-diphenylcarbazole?

9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-(trifluoromethyl)phenyl]-3,6-diphenylcarbazole has a molecular weight of 1087.26 g/mol, XLogP of 21.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-(trifluoromethyl)phenyl]-3,6-diphenylcarbazole is sourced from PubChem (CID 162573706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).