12-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

C40H30O — CID 177126861

About 12-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

12-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (PubChem CID 177126861) has the molecular formula C40H30O and a molecular weight of 526.68 g/mol. Its IUPAC name is 12-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

Molecular Properties

• Compound Name: 12-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• PubChem CID: 177126861
• Molecular Formula: C40H30O
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.23
• IUPAC Name: 12-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• SMILES: c1cc(-c2ccc3c(c2)C2(CCCCC2)c2ccccc2-3)cc(-c2ccc3c4c(cccc24)-c2ccccc2O3)c1
• InChI: InChI=1S/C40H30O/c1-6-22-40(23-7-1)35-16-4-2-12-30(35)31-19-18-27(25-36(31)40)26-10-8-11-28(24-26)29-20-21-38-39-33(29)14-9-15-34(39)32-13-3-5-17-37(32)41-38/h2-5,8-21,24-25H,1,6-7,22-23H2
• InChIKey: FKKLPKGGOXZTSI-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 12-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The IUPAC name of 12-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 177126861) is 12-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene.

What is the SMILES notation for 12-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The canonical SMILES for 12-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is c1cc(-c2ccc3c(c2)C2(CCCCC2)c2ccccc2-3)cc(-c2ccc3c4c(cccc24)-c2ccccc2O3)c1.

What is the InChIKey of 12-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The InChIKey is FKKLPKGGOXZTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30O/c1-6-22-40(23-7-1)35-16-4-2-12-30(35)31-19-18-27(25-36(31)40)26-10-8-11-28(24-26)29-20-21-38-39-33(29)14-9-15-34(39)32-13-3-5-17-37(32)41-38/h2-5,8-21,24-25H,1,6-7,22-23H2.

What are the key properties of 12-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

12-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene has a molecular weight of 526.68 g/mol, XLogP of 11.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(3-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is sourced from PubChem (CID 177126861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).