2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol

C51H55NO4 — CID 143133741

About 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol

2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol (PubChem CID 143133741) has the molecular formula C51H55NO4 and a molecular weight of 746.00 g/mol. Its IUPAC name is 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol
• PubChem CID: 143133741
• Molecular Formula: C51H55NO4
• Molecular Weight: 746.00 g/mol
• Exact Mass: 745.41
• IUPAC Name: 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol
• SMILES: Cc1ccc(O)c(-c2ccccc2OC(C)C[C@@H](C)Oc2ccccc2-c2cc(C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1
• InChI: InChI=1S/C51H55NO4/c1-31-19-24-46(53)41(25-31)37-15-11-13-17-47(37)55-33(3)28-34(4)56-48-18-14-12-16-38(48)42-26-32(2)27-45(49(42)54)52-43-22-20-35(50(5,6)7)29-39(43)40-30-36(51(8,9)10)21-23-44(40)52/h11-27,29-30,33-34,53-54H,28H2,1-10H3/t33?,34-/m1/s1
• InChIKey: ZAKZHQHVEALCSF-MUADHRSZSA-N
• XLogP: 13.37
• TPSA: 63.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.00
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol?

The IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol (CID 143133741) is 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol.

What is the SMILES notation for 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol?

The canonical SMILES for 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol is Cc1ccc(O)c(-c2ccccc2OC(C)C[C@@H](C)Oc2ccccc2-c2cc(C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1.

What is the InChIKey of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol?

The InChIKey is ZAKZHQHVEALCSF-MUADHRSZSA-N. The full InChI is InChI=1S/C51H55NO4/c1-31-19-24-46(53)41(25-31)37-15-11-13-17-47(37)55-33(3)28-34(4)56-48-18-14-12-16-38(48)42-26-32(2)27-45(49(42)54)52-43-22-20-35(50(5,6)7)29-39(43)40-30-36(51(8,9)10)21-23-44(40)52/h11-27,29-30,33-34,53-54H,28H2,1-10H3/t33?,34-/m1/s1.

What are the key properties of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol?

2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol has a molecular weight of 746.00 g/mol, XLogP of 13.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol is sourced from PubChem (CID 143133741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).