12-[3-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

C42H26O — CID 171044847

About 12-[3-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

12-[3-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (PubChem CID 171044847) has the molecular formula C42H26O and a molecular weight of 546.67 g/mol. Its IUPAC name is 12-[3-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)phenyl]-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-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• PubChem CID: 171044847
• Molecular Formula: C42H26O
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.20
• IUPAC Name: 12-[3-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• SMILES: C1=c2ccccc2=CC2c3ccc(-c4cccc(-c5ccc6c7c(cccc57)-c5ccccc5O6)c4)c4cccc(c34)C12
• InChI: InChI=1S/C42H26O/c1-2-9-26-24-38-36-19-18-29(32-13-6-16-35(41(32)36)37(38)23-25(26)8-1)27-10-5-11-28(22-27)30-20-21-40-42-33(30)14-7-15-34(42)31-12-3-4-17-39(31)43-40/h1-24,37-38H
• InChIKey: CKCVAEFJUCSJMY-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 12-[3-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)phenyl]-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-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 171044847) is 12-[3-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)phenyl]-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-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)phenyl]-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-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is C1=c2ccccc2=CC2c3ccc(-c4cccc(-c5ccc6c7c(cccc57)-c5ccccc5O6)c4)c4cccc(c34)C12.

What is the InChIKey of 12-[3-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The InChIKey is CKCVAEFJUCSJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26O/c1-2-9-26-24-38-36-19-18-29(32-13-6-16-35(41(32)36)37(38)23-25(26)8-1)27-10-5-11-28(22-27)30-20-21-40-42-33(30)14-7-15-34(42)31-12-3-4-17-39(31)43-40/h1-24,37-38H.

What are the key properties of 12-[3-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

12-[3-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)phenyl]-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 546.67 g/mol, XLogP of 9.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(6b,12a-dihydrobenzo[k]fluoranthen-3-yl)phenyl]-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 171044847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).