4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-phenylphenyl]-12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

C53H36O — CID 171045325

About 4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-phenylphenyl]-12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-phenylphenyl]-12-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 171045325) has the molecular formula C53H36O and a molecular weight of 688.87 g/mol. Its IUPAC name is 4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-phenylphenyl]-12-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-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-phenylphenyl]-12-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: 171045325
• Molecular Formula: C53H36O
• Molecular Weight: 688.87 g/mol
• Exact Mass: 688.28
• IUPAC Name: 4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-phenylphenyl]-12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
• SMILES: CC1(C)c2ccccc2-c2c1cc(-c1cc(-c3ccccc3)cc(-c3ccc4c(c3)-c3cccc5c(-c6ccccc6)ccc(c35)O4)c1)c1ccccc21
• InChI: InChI=1S/C53H36O/c1-53(2)47-23-12-11-20-44(47)51-42-19-10-9-18-40(42)45(32-48(51)53)38-29-36(33-14-5-3-6-15-33)28-37(30-38)35-24-26-49-46(31-35)43-22-13-21-41-39(34-16-7-4-8-17-34)25-27-50(54-49)52(41)43/h3-32H,1-2H3
• InChIKey: VQRRNCDNHDKLKX-UHFFFAOYSA-N
• XLogP: 14.74
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.87
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-phenylphenyl]-12-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-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-phenylphenyl]-12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (CID 171045325) is 4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-phenylphenyl]-12-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-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-phenylphenyl]-12-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-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-phenylphenyl]-12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene is CC1(C)c2ccccc2-c2c1cc(-c1cc(-c3ccccc3)cc(-c3ccc4c(c3)-c3cccc5c(-c6ccccc6)ccc(c35)O4)c1)c1ccccc21.

What is the InChIKey of 4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-phenylphenyl]-12-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 VQRRNCDNHDKLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36O/c1-53(2)47-23-12-11-20-44(47)51-42-19-10-9-18-40(42)45(32-48(51)53)38-29-36(33-14-5-3-6-15-33)28-37(30-38)35-24-26-49-46(31-35)43-22-13-21-41-39(34-16-7-4-8-17-34)25-27-50(54-49)52(41)43/h3-32H,1-2H3.

What are the key properties of 4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-phenylphenyl]-12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene?

4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-phenylphenyl]-12-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 688.87 g/mol, XLogP of 14.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(7,7-dimethylbenzo[c]fluoren-5-yl)-5-phenylphenyl]-12-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 171045325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).