12-[6-(6b,12a-dihydrobenzo[k]fluoranthen-7-yl)naphthalen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

C46H28O — CID 171044684

About 12-[6-(6b,12a-dihydrobenzo[k]fluoranthen-7-yl)naphthalen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene

12-[6-(6b,12a-dihydrobenzo[k]fluoranthen-7-yl)naphthalen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (PubChem CID 171044684) has the molecular formula C46H28O and a molecular weight of 596.73 g/mol. Its IUPAC name is 12-[6-(6b,12a-dihydrobenzo[k]fluoranthen-7-yl)naphthalen-2-yl]-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-[6-(6b,12a-dihydrobenzo[k]fluoranthen-7-yl)naphthalen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• PubChem CID: 171044684
• Molecular Formula: C46H28O
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.21
• IUPAC Name: 12-[6-(6b,12a-dihydrobenzo[k]fluoranthen-7-yl)naphthalen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
• SMILES: C1=c2ccccc2=C(c2ccc3cc(-c4ccc5c6c(cccc46)-c4ccccc4O5)ccc3c2)C2c3cccc4cccc(c34)C12
• InChI: InChI=1S/C46H28O/c1-2-11-34-30(8-1)26-40-38-13-5-9-27-10-6-16-39(43(27)38)46(40)44(34)32-21-19-28-24-31(20-18-29(28)25-32)33-22-23-42-45-36(33)14-7-15-37(45)35-12-3-4-17-41(35)47-42/h1-26,40,46H
• InChIKey: RHHKXDSIKOPLII-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 12-[6-(6b,12a-dihydrobenzo[k]fluoranthen-7-yl)naphthalen-2-yl]-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-[6-(6b,12a-dihydrobenzo[k]fluoranthen-7-yl)naphthalen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene (CID 171044684) is 12-[6-(6b,12a-dihydrobenzo[k]fluoranthen-7-yl)naphthalen-2-yl]-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-[6-(6b,12a-dihydrobenzo[k]fluoranthen-7-yl)naphthalen-2-yl]-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-[6-(6b,12a-dihydrobenzo[k]fluoranthen-7-yl)naphthalen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene is C1=c2ccccc2=C(c2ccc3cc(-c4ccc5c6c(cccc46)-c4ccccc4O5)ccc3c2)C2c3cccc4cccc(c34)C12.

What is the InChIKey of 12-[6-(6b,12a-dihydrobenzo[k]fluoranthen-7-yl)naphthalen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

The InChIKey is RHHKXDSIKOPLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28O/c1-2-11-34-30(8-1)26-40-38-13-5-9-27-10-6-16-39(43(27)38)46(40)44(34)32-21-19-28-24-31(20-18-29(28)25-32)33-22-23-42-45-36(33)14-7-15-37(45)35-12-3-4-17-41(35)47-42/h1-26,40,46H.

What are the key properties of 12-[6-(6b,12a-dihydrobenzo[k]fluoranthen-7-yl)naphthalen-2-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene?

12-[6-(6b,12a-dihydrobenzo[k]fluoranthen-7-yl)naphthalen-2-yl]-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 596.73 g/mol, XLogP of 10.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[6-(6b,12a-dihydrobenzo[k]fluoranthen-7-yl)naphthalen-2-yl]-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 171044684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).