4-(1,2,3,4,5,6-hexadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

C51H30O — CID 177127617

About 4-(1,2,3,4,5,6-hexadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

4-(1,2,3,4,5,6-hexadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (PubChem CID 177127617) has the molecular formula C51H30O and a molecular weight of 669.87 g/mol. Its IUPAC name is 4-(1,2,3,4,5,6-hexadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene.

Molecular Properties

• Compound Name: 4-(1,2,3,4,5,6-hexadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
• PubChem CID: 177127617
• Molecular Formula: C51H30O
• Molecular Weight: 669.87 g/mol
• Exact Mass: 669.30
• IUPAC Name: 4-(1,2,3,4,5,6-hexadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c4c(cccc24)-c2cc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-c5c4c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c54)ccc2O3)c([2H])c1[2H]
• InChI: InChI=1S/C51H30O/c1-2-11-31(12-3-1)35-25-28-48-50-39(35)17-10-18-40(50)42-29-33(23-27-47(42)52-48)34-21-24-38-37-15-6-8-19-43(37)51(46(38)30-34)44-20-9-7-16-41(44)49-36-14-5-4-13-32(36)22-26-45(49)51/h1-30H/i1D,2D,3D,4D,5D,11D,12D,13D,14D,22D,26D
• InChIKey: FWIRULLJPMZWKN-LUEIZIJHSA-N
• XLogP: 13.44
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.87
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4,5,6-hexadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?

The IUPAC name of 4-(1,2,3,4,5,6-hexadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (CID 177127617) is 4-(1,2,3,4,5,6-hexadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene.

What is the SMILES notation for 4-(1,2,3,4,5,6-hexadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?

The canonical SMILES for 4-(1,2,3,4,5,6-hexadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene is [2H]c1c([2H])c([2H])c(-c2ccc3c4c(cccc24)-c2cc(-c4ccc5c(c4)C4(c6ccccc6-5)c5ccccc5-c5c4c([2H])c([2H])c4c([2H])c([2H])c([2H])c([2H])c54)ccc2O3)c([2H])c1[2H].

What is the InChIKey of 4-(1,2,3,4,5,6-hexadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?

The InChIKey is FWIRULLJPMZWKN-LUEIZIJHSA-N. The full InChI is InChI=1S/C51H30O/c1-2-11-31(12-3-1)35-25-28-48-50-39(35)17-10-18-40(50)42-29-33(23-27-47(42)52-48)34-21-24-38-37-15-6-8-19-43(37)51(46(38)30-34)44-20-9-7-16-41(44)49-36-14-5-4-13-32(36)22-26-45(49)51/h1-30H/i1D,2D,3D,4D,5D,11D,12D,13D,14D,22D,26D.

What are the key properties of 4-(1,2,3,4,5,6-hexadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?

4-(1,2,3,4,5,6-hexadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene has a molecular weight of 669.87 g/mol, XLogP of 13.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,2,3,4,5,6-hexadeuteriospiro[benzo[c]fluorene-7,9'-fluorene]-2'-yl)-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene is sourced from PubChem (CID 177127617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).