9-[5-[2-[3-[2-[4-carbazol-9-yl-3-(ethoxymethoxy)thiophen-2-yl]phenoxy]propoxy]phenyl]-4-ethoxythiophen-3-yl]carbazole

C52H44N2O5S2 — CID 153493774

About 9-[5-[2-[3-[2-[4-carbazol-9-yl-3-(ethoxymethoxy)thiophen-2-yl]phenoxy]propoxy]phenyl]-4-ethoxythiophen-3-yl]carbazole

9-[5-[2-[3-[2-[4-carbazol-9-yl-3-(ethoxymethoxy)thiophen-2-yl]phenoxy]propoxy]phenyl]-4-ethoxythiophen-3-yl]carbazole (PubChem CID 153493774) has the molecular formula C52H44N2O5S2 and a molecular weight of 841.07 g/mol. Its IUPAC name is 9-[5-[2-[3-[2-[4-carbazol-9-yl-3-(ethoxymethoxy)thiophen-2-yl]phenoxy]propoxy]phenyl]-4-ethoxythiophen-3-yl]carbazole.

Molecular Properties

• Compound Name: 9-[5-[2-[3-[2-[4-carbazol-9-yl-3-(ethoxymethoxy)thiophen-2-yl]phenoxy]propoxy]phenyl]-4-ethoxythiophen-3-yl]carbazole
• PubChem CID: 153493774
• Molecular Formula: C52H44N2O5S2
• Molecular Weight: 841.07 g/mol
• Exact Mass: 840.27
• IUPAC Name: 9-[5-[2-[3-[2-[4-carbazol-9-yl-3-(ethoxymethoxy)thiophen-2-yl]phenoxy]propoxy]phenyl]-4-ethoxythiophen-3-yl]carbazole
• SMILES: CCOCOc1c(-n2c3ccccc3c3ccccc32)csc1-c1ccccc1OCCCOc1ccccc1-c1scc(-n2c3ccccc3c3ccccc32)c1OCC
• InChI: InChI=1S/C52H44N2O5S2/c1-3-55-34-59-50-46(54-43-26-13-7-20-37(43)38-21-8-14-27-44(38)54)33-61-52(50)40-23-10-16-29-48(40)58-31-17-30-57-47-28-15-9-22-39(47)51-49(56-4-2)45(32-60-51)53-41-24-11-5-18-35(41)36-19-6-12-25-42(36)53/h5-16,18-29,32-33H,3-4,17,30-31,34H2,1-2H3
• InChIKey: RGWGIBMVFJNMJV-UHFFFAOYSA-N
• XLogP: 13.96
• TPSA: 56.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.07
LogP ≤ 5	13.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[5-[2-[3-[2-[4-carbazol-9-yl-3-(ethoxymethoxy)thiophen-2-yl]phenoxy]propoxy]phenyl]-4-ethoxythiophen-3-yl]carbazole?

The IUPAC name of 9-[5-[2-[3-[2-[4-carbazol-9-yl-3-(ethoxymethoxy)thiophen-2-yl]phenoxy]propoxy]phenyl]-4-ethoxythiophen-3-yl]carbazole (CID 153493774) is 9-[5-[2-[3-[2-[4-carbazol-9-yl-3-(ethoxymethoxy)thiophen-2-yl]phenoxy]propoxy]phenyl]-4-ethoxythiophen-3-yl]carbazole.

What is the SMILES notation for 9-[5-[2-[3-[2-[4-carbazol-9-yl-3-(ethoxymethoxy)thiophen-2-yl]phenoxy]propoxy]phenyl]-4-ethoxythiophen-3-yl]carbazole?

The canonical SMILES for 9-[5-[2-[3-[2-[4-carbazol-9-yl-3-(ethoxymethoxy)thiophen-2-yl]phenoxy]propoxy]phenyl]-4-ethoxythiophen-3-yl]carbazole is CCOCOc1c(-n2c3ccccc3c3ccccc32)csc1-c1ccccc1OCCCOc1ccccc1-c1scc(-n2c3ccccc3c3ccccc32)c1OCC.

What is the InChIKey of 9-[5-[2-[3-[2-[4-carbazol-9-yl-3-(ethoxymethoxy)thiophen-2-yl]phenoxy]propoxy]phenyl]-4-ethoxythiophen-3-yl]carbazole?

The InChIKey is RGWGIBMVFJNMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N2O5S2/c1-3-55-34-59-50-46(54-43-26-13-7-20-37(43)38-21-8-14-27-44(38)54)33-61-52(50)40-23-10-16-29-48(40)58-31-17-30-57-47-28-15-9-22-39(47)51-49(56-4-2)45(32-60-51)53-41-24-11-5-18-35(41)36-19-6-12-25-42(36)53/h5-16,18-29,32-33H,3-4,17,30-31,34H2,1-2H3.

What are the key properties of 9-[5-[2-[3-[2-[4-carbazol-9-yl-3-(ethoxymethoxy)thiophen-2-yl]phenoxy]propoxy]phenyl]-4-ethoxythiophen-3-yl]carbazole?

9-[5-[2-[3-[2-[4-carbazol-9-yl-3-(ethoxymethoxy)thiophen-2-yl]phenoxy]propoxy]phenyl]-4-ethoxythiophen-3-yl]carbazole has a molecular weight of 841.07 g/mol, XLogP of 13.96, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-[2-[3-[2-[4-carbazol-9-yl-3-(ethoxymethoxy)thiophen-2-yl]phenoxy]propoxy]phenyl]-4-ethoxythiophen-3-yl]carbazole is sourced from PubChem (CID 153493774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).