4-tert-butyl-3-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole

C49H49N — CID 166564237

About 4-tert-butyl-3-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole

4-tert-butyl-3-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole (PubChem CID 166564237) has the molecular formula C49H49N and a molecular weight of 656.97 g/mol. Its IUPAC name is 4-tert-butyl-3-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole.

Molecular Properties

• Compound Name: 4-tert-butyl-3-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole
• PubChem CID: 166564237
• Molecular Formula: C49H49N
• Molecular Weight: 656.97 g/mol
• Exact Mass: 656.42
• IUPAC Name: 4-tert-butyl-3-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc3c2c2c(C(C)(C)C)c(C4c5ccc(C(C)(C)C)cc5-c5cc(C(C)(C)C)ccc54)ccc2n3-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C49H49N/c1-47(2,3)32-23-25-36-39(29-32)40-30-33(48(4,5)6)24-26-37(40)43(36)38-27-28-42-45(46(38)49(7,8)9)44-35(31-17-12-10-13-18-31)21-16-22-41(44)50(42)34-19-14-11-15-20-34/h10-30,43H,1-9H3/i10D,12D,13D,17D,18D
• InChIKey: LEFQBAZLRMDITG-PULSLKEDSA-N
• XLogP: 13.50
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.97
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole?

The IUPAC name of 4-tert-butyl-3-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole (CID 166564237) is 4-tert-butyl-3-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole.

What is the SMILES notation for 4-tert-butyl-3-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole?

The canonical SMILES for 4-tert-butyl-3-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole is [2H]c1c([2H])c([2H])c(-c2cccc3c2c2c(C(C)(C)C)c(C4c5ccc(C(C)(C)C)cc5-c5cc(C(C)(C)C)ccc54)ccc2n3-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 4-tert-butyl-3-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole?

The InChIKey is LEFQBAZLRMDITG-PULSLKEDSA-N. The full InChI is InChI=1S/C49H49N/c1-47(2,3)32-23-25-36-39(29-32)40-30-33(48(4,5)6)24-26-37(40)43(36)38-27-28-42-45(46(38)49(7,8)9)44-35(31-17-12-10-13-18-31)21-16-22-41(44)50(42)34-19-14-11-15-20-34/h10-30,43H,1-9H3/i10D,12D,13D,17D,18D.

What are the key properties of 4-tert-butyl-3-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole?

4-tert-butyl-3-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole has a molecular weight of 656.97 g/mol, XLogP of 13.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-3-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole is sourced from PubChem (CID 166564237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).