8-[3-(3,6-diphenylcarbazol-9-yl)phenoxy]octane-1-thiol

C38H37NOS — CID 58078016

About 8-[3-(3,6-diphenylcarbazol-9-yl)phenoxy]octane-1-thiol

8-[3-(3,6-diphenylcarbazol-9-yl)phenoxy]octane-1-thiol (PubChem CID 58078016) has the molecular formula C38H37NOS and a molecular weight of 555.79 g/mol. Its IUPAC name is 8-[3-(3,6-diphenylcarbazol-9-yl)phenoxy]octane-1-thiol.

Molecular Properties

• Compound Name: 8-[3-(3,6-diphenylcarbazol-9-yl)phenoxy]octane-1-thiol
• PubChem CID: 58078016
• Molecular Formula: C38H37NOS
• Molecular Weight: 555.79 g/mol
• Exact Mass: 555.26
• IUPAC Name: 8-[3-(3,6-diphenylcarbazol-9-yl)phenoxy]octane-1-thiol
• SMILES: SCCCCCCCCOc1cccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1
• InChI: InChI=1S/C38H37NOS/c41-25-12-4-2-1-3-11-24-40-34-19-13-18-33(28-34)39-37-22-20-31(29-14-7-5-8-15-29)26-35(37)36-27-32(21-23-38(36)39)30-16-9-6-10-17-30/h5-10,13-23,26-28,41H,1-4,11-12,24-25H2
• InChIKey: QTDACYZYWZEFIW-UHFFFAOYSA-N
• XLogP: 10.77
• TPSA: 14.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.79
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[3-(3,6-diphenylcarbazol-9-yl)phenoxy]octane-1-thiol?

The IUPAC name of 8-[3-(3,6-diphenylcarbazol-9-yl)phenoxy]octane-1-thiol (CID 58078016) is 8-[3-(3,6-diphenylcarbazol-9-yl)phenoxy]octane-1-thiol.

What is the SMILES notation for 8-[3-(3,6-diphenylcarbazol-9-yl)phenoxy]octane-1-thiol?

The canonical SMILES for 8-[3-(3,6-diphenylcarbazol-9-yl)phenoxy]octane-1-thiol is SCCCCCCCCOc1cccc(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1.

What is the InChIKey of 8-[3-(3,6-diphenylcarbazol-9-yl)phenoxy]octane-1-thiol?

The InChIKey is QTDACYZYWZEFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37NOS/c41-25-12-4-2-1-3-11-24-40-34-19-13-18-33(28-34)39-37-22-20-31(29-14-7-5-8-15-29)26-35(37)36-27-32(21-23-38(36)39)30-16-9-6-10-17-30/h5-10,13-23,26-28,41H,1-4,11-12,24-25H2.

What are the key properties of 8-[3-(3,6-diphenylcarbazol-9-yl)phenoxy]octane-1-thiol?

8-[3-(3,6-diphenylcarbazol-9-yl)phenoxy]octane-1-thiol has a molecular weight of 555.79 g/mol, XLogP of 10.77, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(3,6-diphenylcarbazol-9-yl)phenoxy]octane-1-thiol is sourced from PubChem (CID 58078016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).