2-[2-[3-(oxiran-2-yl)propoxy]ethyl]-9-[3-[3-[3-[2-[3-(oxiran-2-yl)propoxy]ethyl]carbazol-9-yl]phenyl]phenyl]carbazole

C50H48N2O4 — CID 88917026

About 2-[2-[3-(oxiran-2-yl)propoxy]ethyl]-9-[3-[3-[3-[2-[3-(oxiran-2-yl)propoxy]ethyl]carbazol-9-yl]phenyl]phenyl]carbazole

2-[2-[3-(oxiran-2-yl)propoxy]ethyl]-9-[3-[3-[3-[2-[3-(oxiran-2-yl)propoxy]ethyl]carbazol-9-yl]phenyl]phenyl]carbazole (PubChem CID 88917026) has the molecular formula C50H48N2O4 and a molecular weight of 740.94 g/mol. Its IUPAC name is 2-[2-[3-(oxiran-2-yl)propoxy]ethyl]-9-[3-[3-[3-[2-[3-(oxiran-2-yl)propoxy]ethyl]carbazol-9-yl]phenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 2-[2-[3-(oxiran-2-yl)propoxy]ethyl]-9-[3-[3-[3-[2-[3-(oxiran-2-yl)propoxy]ethyl]carbazol-9-yl]phenyl]phenyl]carbazole
• PubChem CID: 88917026
• Molecular Formula: C50H48N2O4
• Molecular Weight: 740.94 g/mol
• Exact Mass: 740.36
• IUPAC Name: 2-[2-[3-(oxiran-2-yl)propoxy]ethyl]-9-[3-[3-[3-[2-[3-(oxiran-2-yl)propoxy]ethyl]carbazol-9-yl]phenyl]phenyl]carbazole
• SMILES: c1cc(-c2cccc(-n3c4ccccc4c4ccc(CCOCCCC5CO5)cc43)c2)cc(-n2c3ccccc3c3cc(CCOCCCC4CO4)ccc32)c1
• InChI: InChI=1S/C50H48N2O4/c1-3-17-47-43(15-1)45-21-19-36(24-28-54-26-8-14-42-34-56-42)30-50(45)52(47)40-12-6-10-38(32-40)37-9-5-11-39(31-37)51-48-18-4-2-16-44(48)46-29-35(20-22-49(46)51)23-27-53-25-7-13-41-33-55-41/h1-6,9-12,15-22,29-32,41-42H,7-8,13-14,23-28,33-34H2
• InChIKey: BTKBUQIYWWHBEX-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 53.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.94
LogP ≤ 5	11.02
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(oxiran-2-yl)propoxy]ethyl]-9-[3-[3-[3-[2-[3-(oxiran-2-yl)propoxy]ethyl]carbazol-9-yl]phenyl]phenyl]carbazole?

The IUPAC name of 2-[2-[3-(oxiran-2-yl)propoxy]ethyl]-9-[3-[3-[3-[2-[3-(oxiran-2-yl)propoxy]ethyl]carbazol-9-yl]phenyl]phenyl]carbazole (CID 88917026) is 2-[2-[3-(oxiran-2-yl)propoxy]ethyl]-9-[3-[3-[3-[2-[3-(oxiran-2-yl)propoxy]ethyl]carbazol-9-yl]phenyl]phenyl]carbazole.

What is the SMILES notation for 2-[2-[3-(oxiran-2-yl)propoxy]ethyl]-9-[3-[3-[3-[2-[3-(oxiran-2-yl)propoxy]ethyl]carbazol-9-yl]phenyl]phenyl]carbazole?

The canonical SMILES for 2-[2-[3-(oxiran-2-yl)propoxy]ethyl]-9-[3-[3-[3-[2-[3-(oxiran-2-yl)propoxy]ethyl]carbazol-9-yl]phenyl]phenyl]carbazole is c1cc(-c2cccc(-n3c4ccccc4c4ccc(CCOCCCC5CO5)cc43)c2)cc(-n2c3ccccc3c3cc(CCOCCCC4CO4)ccc32)c1.

What is the InChIKey of 2-[2-[3-(oxiran-2-yl)propoxy]ethyl]-9-[3-[3-[3-[2-[3-(oxiran-2-yl)propoxy]ethyl]carbazol-9-yl]phenyl]phenyl]carbazole?

The InChIKey is BTKBUQIYWWHBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48N2O4/c1-3-17-47-43(15-1)45-21-19-36(24-28-54-26-8-14-42-34-56-42)30-50(45)52(47)40-12-6-10-38(32-40)37-9-5-11-39(31-37)51-48-18-4-2-16-44(48)46-29-35(20-22-49(46)51)23-27-53-25-7-13-41-33-55-41/h1-6,9-12,15-22,29-32,41-42H,7-8,13-14,23-28,33-34H2.

What are the key properties of 2-[2-[3-(oxiran-2-yl)propoxy]ethyl]-9-[3-[3-[3-[2-[3-(oxiran-2-yl)propoxy]ethyl]carbazol-9-yl]phenyl]phenyl]carbazole?

2-[2-[3-(oxiran-2-yl)propoxy]ethyl]-9-[3-[3-[3-[2-[3-(oxiran-2-yl)propoxy]ethyl]carbazol-9-yl]phenyl]phenyl]carbazole has a molecular weight of 740.94 g/mol, XLogP of 11.02, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(oxiran-2-yl)propoxy]ethyl]-9-[3-[3-[3-[2-[3-(oxiran-2-yl)propoxy]ethyl]carbazol-9-yl]phenyl]phenyl]carbazole is sourced from PubChem (CID 88917026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).