12-(4,6-diphenylpyrimidin-2-yl)-2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-[1]benzofuro[3,2-a]carbazole

C58H65N3O7 — CID 137418183

About 12-(4,6-diphenylpyrimidin-2-yl)-2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-[1]benzofuro[3,2-a]carbazole

12-(4,6-diphenylpyrimidin-2-yl)-2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-[1]benzofuro[3,2-a]carbazole (PubChem CID 137418183) has the molecular formula C58H65N3O7 and a molecular weight of 916.17 g/mol. Its IUPAC name is 12-(4,6-diphenylpyrimidin-2-yl)-2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-[1]benzofuro[3,2-a]carbazole.

Molecular Properties

• Compound Name: 12-(4,6-diphenylpyrimidin-2-yl)-2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-[1]benzofuro[3,2-a]carbazole
• PubChem CID: 137418183
• Molecular Formula: C58H65N3O7
• Molecular Weight: 916.17 g/mol
• Exact Mass: 915.48
• IUPAC Name: 12-(4,6-diphenylpyrimidin-2-yl)-2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-[1]benzofuro[3,2-a]carbazole
• SMILES: CCC1(COCCCCCOCc2ccc3oc4ccc5c6cc(COCCCCCOCC7(CC)COC7)ccc6n(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5c4c3c2)COC1
• InChI: InChI=1S/C58H65N3O7/c1-3-57(38-66-39-57)36-64-29-15-7-13-27-62-34-42-21-24-51-47(31-42)46-23-26-53-54(48-32-43(22-25-52(48)68-53)35-63-28-14-8-16-30-65-37-58(4-2)40-67-41-58)55(46)61(51)56-59-49(44-17-9-5-10-18-44)33-50(60-56)45-19-11-6-12-20-45/h5-6,9-12,17-26,31-33H,3-4,7-8,13-16,27-30,34-41H2,1-2H3
• InChIKey: WILMPLQBKBQKCB-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 99.23 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.17
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(4,6-diphenylpyrimidin-2-yl)-2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-[1]benzofuro[3,2-a]carbazole?

The IUPAC name of 12-(4,6-diphenylpyrimidin-2-yl)-2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-[1]benzofuro[3,2-a]carbazole (CID 137418183) is 12-(4,6-diphenylpyrimidin-2-yl)-2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-[1]benzofuro[3,2-a]carbazole.

What is the SMILES notation for 12-(4,6-diphenylpyrimidin-2-yl)-2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-[1]benzofuro[3,2-a]carbazole?

The canonical SMILES for 12-(4,6-diphenylpyrimidin-2-yl)-2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-[1]benzofuro[3,2-a]carbazole is CCC1(COCCCCCOCc2ccc3oc4ccc5c6cc(COCCCCCOCC7(CC)COC7)ccc6n(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5c4c3c2)COC1.

What is the InChIKey of 12-(4,6-diphenylpyrimidin-2-yl)-2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-[1]benzofuro[3,2-a]carbazole?

The InChIKey is WILMPLQBKBQKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H65N3O7/c1-3-57(38-66-39-57)36-64-29-15-7-13-27-62-34-42-21-24-51-47(31-42)46-23-26-53-54(48-32-43(22-25-52(48)68-53)35-63-28-14-8-16-30-65-37-58(4-2)40-67-41-58)55(46)61(51)56-59-49(44-17-9-5-10-18-44)33-50(60-56)45-19-11-6-12-20-45/h5-6,9-12,17-26,31-33H,3-4,7-8,13-16,27-30,34-41H2,1-2H3.

What are the key properties of 12-(4,6-diphenylpyrimidin-2-yl)-2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-[1]benzofuro[3,2-a]carbazole?

12-(4,6-diphenylpyrimidin-2-yl)-2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-[1]benzofuro[3,2-a]carbazole has a molecular weight of 916.17 g/mol, XLogP of 13.07, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4,6-diphenylpyrimidin-2-yl)-2,9-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-[1]benzofuro[3,2-a]carbazole is sourced from PubChem (CID 137418183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).