5-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C36H22O — CID 171046002

About 5-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

5-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 171046002) has the molecular formula C36H22O and a molecular weight of 470.57 g/mol. Its IUPAC name is 5-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

• Compound Name: 5-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• PubChem CID: 171046002
• Molecular Formula: C36H22O
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.17
• IUPAC Name: 5-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• SMILES: C1=c2ccccc2=CC2c3ccc(-c4ccc5c(c4)Oc4cccc6cccc-5c46)c4cccc(c34)C12
• InChI: InChI=1S/C36H22O/c1-2-7-23-19-32-30-17-16-25(27-11-5-12-29(36(27)30)31(32)18-22(23)6-1)24-14-15-26-28-10-3-8-21-9-4-13-33(35(21)28)37-34(26)20-24/h1-20,31-32H
• InChIKey: WALNACHMKZLSLU-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 5-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The IUPAC name of 5-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 171046002) is 5-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

What is the SMILES notation for 5-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The canonical SMILES for 5-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is C1=c2ccccc2=CC2c3ccc(-c4ccc5c(c4)Oc4cccc6cccc-5c46)c4cccc(c34)C12.

What is the InChIKey of 5-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The InChIKey is WALNACHMKZLSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22O/c1-2-7-23-19-32-30-17-16-25(27-11-5-12-29(36(27)30)31(32)18-22(23)6-1)24-14-15-26-28-10-3-8-21-9-4-13-33(35(21)28)37-34(26)20-24/h1-20,31-32H.

What are the key properties of 5-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

5-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 470.57 g/mol, XLogP of 7.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 171046002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).