9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2-tert-butylcarbazole

C55H40F3N5 — CID 156511681

About 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2-tert-butylcarbazole

9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2-tert-butylcarbazole (PubChem CID 156511681) has the molecular formula C55H40F3N5 and a molecular weight of 827.95 g/mol. Its IUPAC name is 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2-tert-butylcarbazole.

Molecular Properties

• Compound Name: 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2-tert-butylcarbazole
• PubChem CID: 156511681
• Molecular Formula: C55H40F3N5
• Molecular Weight: 827.95 g/mol
• Exact Mass: 827.32
• IUPAC Name: 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2-tert-butylcarbazole
• SMILES: CC(C)(C)c1ccc2c3ccccc3n(-c3c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc(C(F)(F)F)cc3-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1
• InChI: InChI=1S/C55H40F3N5/c1-54(2,3)39-28-29-42-41-26-16-17-27-49(41)63(50(42)32-39)51-43(47-33-45(35-18-8-4-9-19-35)59-52(61-47)37-22-12-6-13-23-37)30-40(55(56,57)58)31-44(51)48-34-46(36-20-10-5-11-21-36)60-53(62-48)38-24-14-7-15-25-38/h4-34H,1-3H3
• InChIKey: LYWUQXBZONJCGN-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.95
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2-tert-butylcarbazole?

The IUPAC name of 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2-tert-butylcarbazole (CID 156511681) is 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2-tert-butylcarbazole.

What is the SMILES notation for 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2-tert-butylcarbazole?

The canonical SMILES for 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2-tert-butylcarbazole is CC(C)(C)c1ccc2c3ccccc3n(-c3c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc(C(F)(F)F)cc3-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1.

What is the InChIKey of 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2-tert-butylcarbazole?

The InChIKey is LYWUQXBZONJCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40F3N5/c1-54(2,3)39-28-29-42-41-26-16-17-27-49(41)63(50(42)32-39)51-43(47-33-45(35-18-8-4-9-19-35)59-52(61-47)37-22-12-6-13-23-37)30-40(55(56,57)58)31-44(51)48-34-46(36-20-10-5-11-21-36)60-53(62-48)38-24-14-7-15-25-38/h4-34H,1-3H3.

What are the key properties of 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2-tert-butylcarbazole?

9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2-tert-butylcarbazole has a molecular weight of 827.95 g/mol, XLogP of 14.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2-tert-butylcarbazole is sourced from PubChem (CID 156511681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).