4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-(3,5-ditert-butylphenyl)-2-hydroxyphenyl]thiophen-3-ol

C44H51NO2S — CID 172627159

About 4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-(3,5-ditert-butylphenyl)-2-hydroxyphenyl]thiophen-3-ol

4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-(3,5-ditert-butylphenyl)-2-hydroxyphenyl]thiophen-3-ol (PubChem CID 172627159) has the molecular formula C44H51NO2S and a molecular weight of 657.96 g/mol. Its IUPAC name is 4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-(3,5-ditert-butylphenyl)-2-hydroxyphenyl]thiophen-3-ol.

Molecular Properties

• Compound Name: 4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-(3,5-ditert-butylphenyl)-2-hydroxyphenyl]thiophen-3-ol
• PubChem CID: 172627159
• Molecular Formula: C44H51NO2S
• Molecular Weight: 657.96 g/mol
• Exact Mass: 657.36
• IUPAC Name: 4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-(3,5-ditert-butylphenyl)-2-hydroxyphenyl]thiophen-3-ol
• SMILES: CC(C)(C)c1cc(-c2ccc(O)c(-c3scc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3O)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C44H51NO2S/c1-41(2,3)28-14-16-35-32(23-28)33-24-29(42(4,5)6)15-17-36(33)45(35)37-25-48-40(39(37)47)34-21-26(13-18-38(34)46)27-19-30(43(7,8)9)22-31(20-27)44(10,11)12/h13-25,46-47H,1-12H3
• InChIKey: OBBKISRLRBFABR-UHFFFAOYSA-N
• XLogP: 12.78
• TPSA: 45.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.96
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-(3,5-ditert-butylphenyl)-2-hydroxyphenyl]thiophen-3-ol?

The IUPAC name of 4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-(3,5-ditert-butylphenyl)-2-hydroxyphenyl]thiophen-3-ol (CID 172627159) is 4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-(3,5-ditert-butylphenyl)-2-hydroxyphenyl]thiophen-3-ol.

What is the SMILES notation for 4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-(3,5-ditert-butylphenyl)-2-hydroxyphenyl]thiophen-3-ol?

The canonical SMILES for 4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-(3,5-ditert-butylphenyl)-2-hydroxyphenyl]thiophen-3-ol is CC(C)(C)c1cc(-c2ccc(O)c(-c3scc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)c3O)c2)cc(C(C)(C)C)c1.

What is the InChIKey of 4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-(3,5-ditert-butylphenyl)-2-hydroxyphenyl]thiophen-3-ol?

The InChIKey is OBBKISRLRBFABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51NO2S/c1-41(2,3)28-14-16-35-32(23-28)33-24-29(42(4,5)6)15-17-36(33)45(35)37-25-48-40(39(37)47)34-21-26(13-18-38(34)46)27-19-30(43(7,8)9)22-31(20-27)44(10,11)12/h13-25,46-47H,1-12H3.

What are the key properties of 4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-(3,5-ditert-butylphenyl)-2-hydroxyphenyl]thiophen-3-ol?

4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-(3,5-ditert-butylphenyl)-2-hydroxyphenyl]thiophen-3-ol has a molecular weight of 657.96 g/mol, XLogP of 12.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,6-ditert-butylcarbazol-9-yl)-2-[5-(3,5-ditert-butylphenyl)-2-hydroxyphenyl]thiophen-3-ol is sourced from PubChem (CID 172627159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).