2-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-tert-butyl-6-(2-ethoxy-5-fluoro-3-methylphenyl)phenol

C59H70FNO2 — CID 140759565

About 2-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-tert-butyl-6-(2-ethoxy-5-fluoro-3-methylphenyl)phenol

2-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-tert-butyl-6-(2-ethoxy-5-fluoro-3-methylphenyl)phenol (PubChem CID 140759565) has the molecular formula C59H70FNO2 and a molecular weight of 844.21 g/mol. Its IUPAC name is 2-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-tert-butyl-6-(2-ethoxy-5-fluoro-3-methylphenyl)phenol.

Molecular Properties

• Compound Name: 2-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-tert-butyl-6-(2-ethoxy-5-fluoro-3-methylphenyl)phenol
• PubChem CID: 140759565
• Molecular Formula: C59H70FNO2
• Molecular Weight: 844.21 g/mol
• Exact Mass: 843.54
• IUPAC Name: 2-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-tert-butyl-6-(2-ethoxy-5-fluoro-3-methylphenyl)phenol
• SMILES: CCOc1c(C)cc(F)cc1-c1cc(C(C)(C)C)cc(-n2c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc3c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc32)c1O
• InChI: InChI=1S/C59H70FNO2/c1-18-63-54-35(2)23-45(60)34-49(54)48-32-44(59(15,16)17)33-52(53(48)62)61-50-28-36(38-24-40(55(3,4)5)30-41(25-38)56(6,7)8)19-21-46(50)47-22-20-37(29-51(47)61)39-26-42(57(9,10)11)31-43(27-39)58(12,13)14/h19-34,62H,18H2,1-17H3
• InChIKey: LTHHCMQSOFKFLY-UHFFFAOYSA-N
• XLogP: 16.82
• TPSA: 34.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.21
LogP ≤ 5	16.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-tert-butyl-6-(2-ethoxy-5-fluoro-3-methylphenyl)phenol?

The IUPAC name of 2-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-tert-butyl-6-(2-ethoxy-5-fluoro-3-methylphenyl)phenol (CID 140759565) is 2-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-tert-butyl-6-(2-ethoxy-5-fluoro-3-methylphenyl)phenol.

What is the SMILES notation for 2-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-tert-butyl-6-(2-ethoxy-5-fluoro-3-methylphenyl)phenol?

The canonical SMILES for 2-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-tert-butyl-6-(2-ethoxy-5-fluoro-3-methylphenyl)phenol is CCOc1c(C)cc(F)cc1-c1cc(C(C)(C)C)cc(-n2c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc3c3ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc32)c1O.

What is the InChIKey of 2-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-tert-butyl-6-(2-ethoxy-5-fluoro-3-methylphenyl)phenol?

The InChIKey is LTHHCMQSOFKFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H70FNO2/c1-18-63-54-35(2)23-45(60)34-49(54)48-32-44(59(15,16)17)33-52(53(48)62)61-50-28-36(38-24-40(55(3,4)5)30-41(25-38)56(6,7)8)19-21-46(50)47-22-20-37(29-51(47)61)39-26-42(57(9,10)11)31-43(27-39)58(12,13)14/h19-34,62H,18H2,1-17H3.

What are the key properties of 2-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-tert-butyl-6-(2-ethoxy-5-fluoro-3-methylphenyl)phenol?

2-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-tert-butyl-6-(2-ethoxy-5-fluoro-3-methylphenyl)phenol has a molecular weight of 844.21 g/mol, XLogP of 16.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-4-tert-butyl-6-(2-ethoxy-5-fluoro-3-methylphenyl)phenol is sourced from PubChem (CID 140759565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).