4-phenyl-12-[2,4,6-trideuterio-3-phenyl-5-[3-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

C66H40O — CID 171044785

About 4-phenyl-12-[2,4,6-trideuterio-3-phenyl-5-[3-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

4-phenyl-12-[2,4,6-trideuterio-3-phenyl-5-[3-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (PubChem CID 171044785) has the molecular formula C66H40O and a molecular weight of 852.06 g/mol. Its IUPAC name is 4-phenyl-12-[2,4,6-trideuterio-3-phenyl-5-[3-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]phenyl]-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-phenyl-12-[2,4,6-trideuterio-3-phenyl-5-[3-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
• PubChem CID: 171044785
• Molecular Formula: C66H40O
• Molecular Weight: 852.06 g/mol
• Exact Mass: 851.33
• IUPAC Name: 4-phenyl-12-[2,4,6-trideuterio-3-phenyl-5-[3-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]phenyl]-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(-c2ccccc2)c([2H])c(-c2ccc3c4c(cccc24)-c2cc(-c4ccccc4)ccc2O3)c([2H])c1-c1cccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2cccc4cccc-3c24)c1
• InChI: InChI=1S/C66H40O/c1-4-16-41(17-5-1)46-32-34-59-58(40-46)55-29-15-28-52-51(33-35-60(67-59)64(52)55)50-38-48(42-18-6-2-7-19-42)37-49(39-50)45-24-12-25-47(36-45)63-54-27-11-10-26-53(54)62(44-20-8-3-9-21-44)65-56-30-13-22-43-23-14-31-57(61(43)56)66(63)65/h1-40H/i37D,38D,39D
• InChIKey: WPWDAVKYIIFINP-UESIEPLOSA-N
• XLogP: 18.57
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.06
LogP ≤ 5	18.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-12-[2,4,6-trideuterio-3-phenyl-5-[3-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]phenyl]-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-phenyl-12-[2,4,6-trideuterio-3-phenyl-5-[3-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (CID 171044785) is 4-phenyl-12-[2,4,6-trideuterio-3-phenyl-5-[3-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]phenyl]-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-phenyl-12-[2,4,6-trideuterio-3-phenyl-5-[3-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]phenyl]-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-phenyl-12-[2,4,6-trideuterio-3-phenyl-5-[3-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]phenyl]-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(-c2ccccc2)c([2H])c(-c2ccc3c4c(cccc24)-c2cc(-c4ccccc4)ccc2O3)c([2H])c1-c1cccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2cccc4cccc-3c24)c1.

What is the InChIKey of 4-phenyl-12-[2,4,6-trideuterio-3-phenyl-5-[3-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]phenyl]-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 WPWDAVKYIIFINP-UESIEPLOSA-N. The full InChI is InChI=1S/C66H40O/c1-4-16-41(17-5-1)46-32-34-59-58(40-46)55-29-15-28-52-51(33-35-60(67-59)64(52)55)50-38-48(42-18-6-2-7-19-42)37-49(39-50)45-24-12-25-47(36-45)63-54-27-11-10-26-53(54)62(44-20-8-3-9-21-44)65-56-30-13-22-43-23-14-31-57(61(43)56)66(63)65/h1-40H/i37D,38D,39D.

What are the key properties of 4-phenyl-12-[2,4,6-trideuterio-3-phenyl-5-[3-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?

4-phenyl-12-[2,4,6-trideuterio-3-phenyl-5-[3-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]phenyl]-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 852.06 g/mol, XLogP of 18.57, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-12-[2,4,6-trideuterio-3-phenyl-5-[3-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]phenyl]-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 171044785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).