9-[2-[2-[2-carbazol-9-yl-6-[5-fluoro-2-[3-(4-fluorophenoxy)propoxy]phenyl]-4-methylphenoxy]propan-2-yloxy]-5-methylphenyl]carbazole

C56H46F2N2O4 — CID 158674344

About 9-[2-[2-[2-carbazol-9-yl-6-[5-fluoro-2-[3-(4-fluorophenoxy)propoxy]phenyl]-4-methylphenoxy]propan-2-yloxy]-5-methylphenyl]carbazole

9-[2-[2-[2-carbazol-9-yl-6-[5-fluoro-2-[3-(4-fluorophenoxy)propoxy]phenyl]-4-methylphenoxy]propan-2-yloxy]-5-methylphenyl]carbazole (PubChem CID 158674344) has the molecular formula C56H46F2N2O4 and a molecular weight of 848.99 g/mol. Its IUPAC name is 9-[2-[2-[2-carbazol-9-yl-6-[5-fluoro-2-[3-(4-fluorophenoxy)propoxy]phenyl]-4-methylphenoxy]propan-2-yloxy]-5-methylphenyl]carbazole.

Molecular Properties

• Compound Name: 9-[2-[2-[2-carbazol-9-yl-6-[5-fluoro-2-[3-(4-fluorophenoxy)propoxy]phenyl]-4-methylphenoxy]propan-2-yloxy]-5-methylphenyl]carbazole
• PubChem CID: 158674344
• Molecular Formula: C56H46F2N2O4
• Molecular Weight: 848.99 g/mol
• Exact Mass: 848.34
• IUPAC Name: 9-[2-[2-[2-carbazol-9-yl-6-[5-fluoro-2-[3-(4-fluorophenoxy)propoxy]phenyl]-4-methylphenoxy]propan-2-yloxy]-5-methylphenyl]carbazole
• SMILES: Cc1ccc(OC(C)(C)Oc2c(-c3cc(F)ccc3OCCCOc3ccc(F)cc3)cc(C)cc2-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C56H46F2N2O4/c1-36-22-28-54(51(33-36)59-47-18-9-5-14-41(47)42-15-6-10-19-48(42)59)63-56(3,4)64-55-46(45-35-39(58)25-29-53(45)62-31-13-30-61-40-26-23-38(57)24-27-40)32-37(2)34-52(55)60-49-20-11-7-16-43(49)44-17-8-12-21-50(44)60/h5-12,14-29,32-35H,13,30-31H2,1-4H3
• InChIKey: NZNZMOYNZANVQC-UHFFFAOYSA-N
• XLogP: 14.48
• TPSA: 46.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.99
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-[2-carbazol-9-yl-6-[5-fluoro-2-[3-(4-fluorophenoxy)propoxy]phenyl]-4-methylphenoxy]propan-2-yloxy]-5-methylphenyl]carbazole?

The IUPAC name of 9-[2-[2-[2-carbazol-9-yl-6-[5-fluoro-2-[3-(4-fluorophenoxy)propoxy]phenyl]-4-methylphenoxy]propan-2-yloxy]-5-methylphenyl]carbazole (CID 158674344) is 9-[2-[2-[2-carbazol-9-yl-6-[5-fluoro-2-[3-(4-fluorophenoxy)propoxy]phenyl]-4-methylphenoxy]propan-2-yloxy]-5-methylphenyl]carbazole.

What is the SMILES notation for 9-[2-[2-[2-carbazol-9-yl-6-[5-fluoro-2-[3-(4-fluorophenoxy)propoxy]phenyl]-4-methylphenoxy]propan-2-yloxy]-5-methylphenyl]carbazole?

The canonical SMILES for 9-[2-[2-[2-carbazol-9-yl-6-[5-fluoro-2-[3-(4-fluorophenoxy)propoxy]phenyl]-4-methylphenoxy]propan-2-yloxy]-5-methylphenyl]carbazole is Cc1ccc(OC(C)(C)Oc2c(-c3cc(F)ccc3OCCCOc3ccc(F)cc3)cc(C)cc2-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 9-[2-[2-[2-carbazol-9-yl-6-[5-fluoro-2-[3-(4-fluorophenoxy)propoxy]phenyl]-4-methylphenoxy]propan-2-yloxy]-5-methylphenyl]carbazole?

The InChIKey is NZNZMOYNZANVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46F2N2O4/c1-36-22-28-54(51(33-36)59-47-18-9-5-14-41(47)42-15-6-10-19-48(42)59)63-56(3,4)64-55-46(45-35-39(58)25-29-53(45)62-31-13-30-61-40-26-23-38(57)24-27-40)32-37(2)34-52(55)60-49-20-11-7-16-43(49)44-17-8-12-21-50(44)60/h5-12,14-29,32-35H,13,30-31H2,1-4H3.

What are the key properties of 9-[2-[2-[2-carbazol-9-yl-6-[5-fluoro-2-[3-(4-fluorophenoxy)propoxy]phenyl]-4-methylphenoxy]propan-2-yloxy]-5-methylphenyl]carbazole?

9-[2-[2-[2-carbazol-9-yl-6-[5-fluoro-2-[3-(4-fluorophenoxy)propoxy]phenyl]-4-methylphenoxy]propan-2-yloxy]-5-methylphenyl]carbazole has a molecular weight of 848.99 g/mol, XLogP of 14.48, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[2-[2-carbazol-9-yl-6-[5-fluoro-2-[3-(4-fluorophenoxy)propoxy]phenyl]-4-methylphenoxy]propan-2-yloxy]-5-methylphenyl]carbazole is sourced from PubChem (CID 158674344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).