2-propyl-7-(2'-pyrimidin-5-yl-9,9'-spirobi[fluorene]-2-yl)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene

C42H30N3O+ — CID 123423361

About 2-propyl-7-(2'-pyrimidin-5-yl-9,9'-spirobi[fluorene]-2-yl)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene

2-propyl-7-(2'-pyrimidin-5-yl-9,9'-spirobi[fluorene]-2-yl)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene (PubChem CID 123423361) has the molecular formula C42H30N3O+ and a molecular weight of 592.72 g/mol. Its IUPAC name is 2-propyl-7-(2'-pyrimidin-5-yl-9,9'-spirobi[fluorene]-2-yl)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene.

Molecular Properties

• Compound Name: 2-propyl-7-(2'-pyrimidin-5-yl-9,9'-spirobi[fluorene]-2-yl)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene
• PubChem CID: 123423361
• Molecular Formula: C42H30N3O+
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.24
• IUPAC Name: 2-propyl-7-(2'-pyrimidin-5-yl-9,9'-spirobi[fluorene]-2-yl)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene
• SMILES: CCCC1Oc2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccc(-c6cncnc6)cc53)c3ccccc3-4)c3ccc[n+]1c23
• InChI: InChI=1S/C42H30N3O/c1-2-8-40-45-20-7-11-34-29(18-19-39(46-40)41(34)45)27-15-17-33-31-10-4-6-13-36(31)42(38(33)22-27)35-12-5-3-9-30(35)32-16-14-26(21-37(32)42)28-23-43-25-44-24-28/h3-7,9-25,40H,2,8H2,1H3/q+1
• InChIKey: JNDCIFJVVQAEMM-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 38.89 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-propyl-7-(2'-pyrimidin-5-yl-9,9'-spirobi[fluorene]-2-yl)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene?

The IUPAC name of 2-propyl-7-(2'-pyrimidin-5-yl-9,9'-spirobi[fluorene]-2-yl)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene (CID 123423361) is 2-propyl-7-(2'-pyrimidin-5-yl-9,9'-spirobi[fluorene]-2-yl)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene.

What is the SMILES notation for 2-propyl-7-(2'-pyrimidin-5-yl-9,9'-spirobi[fluorene]-2-yl)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene?

The canonical SMILES for 2-propyl-7-(2'-pyrimidin-5-yl-9,9'-spirobi[fluorene]-2-yl)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene is CCCC1Oc2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccc(-c6cncnc6)cc53)c3ccccc3-4)c3ccc[n+]1c23.

What is the InChIKey of 2-propyl-7-(2'-pyrimidin-5-yl-9,9'-spirobi[fluorene]-2-yl)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene?

The InChIKey is JNDCIFJVVQAEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N3O/c1-2-8-40-45-20-7-11-34-29(18-19-39(46-40)41(34)45)27-15-17-33-31-10-4-6-13-36(31)42(38(33)22-27)35-12-5-3-9-30(35)32-16-14-26(21-37(32)42)28-23-43-25-44-24-28/h3-7,9-25,40H,2,8H2,1H3/q+1.

What are the key properties of 2-propyl-7-(2'-pyrimidin-5-yl-9,9'-spirobi[fluorene]-2-yl)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene?

2-propyl-7-(2'-pyrimidin-5-yl-9,9'-spirobi[fluorene]-2-yl)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene has a molecular weight of 592.72 g/mol, XLogP of 9.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propyl-7-(2'-pyrimidin-5-yl-9,9'-spirobi[fluorene]-2-yl)-3-oxa-1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaene is sourced from PubChem (CID 123423361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).