4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-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 171045033

About 4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-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-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-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 171045033) has the molecular formula C53H36O and a molecular weight of 688.87 g/mol. Its IUPAC name is 4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-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-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-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: 171045033
• Molecular Formula: C53H36O
• Molecular Weight: 688.87 g/mol
• Exact Mass: 688.28
• IUPAC Name: 4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-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)c2cc(-c3cc(-c4ccc5c(c4)-c4cccc6c(-c7ccccc7)ccc(c46)O5)ccc3-c3ccccc3)ccc2-c2cc3ccccc3cc21
• InChI: InChI=1S/C53H36O/c1-53(2)48-32-39(21-24-42(48)46-29-35-16-9-10-17-36(35)31-49(46)53)45-28-37(20-23-41(45)34-14-7-4-8-15-34)38-22-26-50-47(30-38)44-19-11-18-43-40(33-12-5-3-6-13-33)25-27-51(54-50)52(43)44/h3-32H,1-2H3
• InChIKey: UEZOJWLVJXOKOU-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-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-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-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-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 171045033) is 4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-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-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-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-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-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)c2cc(-c3cc(-c4ccc5c(c4)-c4cccc6c(-c7ccccc7)ccc(c46)O5)ccc3-c3ccccc3)ccc2-c2cc3ccccc3cc21.

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

What are the key properties of 4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-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-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-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-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-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 171045033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).