4-[3-(11,11-dimethylbenzo[b]fluoren-8-yl)phenyl]-12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene

C47H32O — CID 171044690

About 4-[3-(11,11-dimethylbenzo[b]fluoren-8-yl)phenyl]-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-8-yl)phenyl]-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 171044690) has the molecular formula C47H32O and a molecular weight of 612.77 g/mol. Its IUPAC name is 4-[3-(11,11-dimethylbenzo[b]fluoren-8-yl)phenyl]-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-8-yl)phenyl]-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: 171044690
• Molecular Formula: C47H32O
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.25
• IUPAC Name: 4-[3-(11,11-dimethylbenzo[b]fluoren-8-yl)phenyl]-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-c2cc3ccc(-c4cccc(-c5ccc6c(c5)-c5cccc7c(-c8ccccc8)ccc(c57)O6)c4)cc3cc21
• InChI: InChI=1S/C47H32O/c1-47(2)42-17-7-6-14-37(42)40-26-34-19-18-32(25-35(34)28-43(40)47)30-12-8-13-31(24-30)33-20-22-44-41(27-33)39-16-9-15-38-36(29-10-4-3-5-11-29)21-23-45(48-44)46(38)39/h3-28H,1-2H3
• InChIKey: NGRPIADQLIOERI-UHFFFAOYSA-N
• XLogP: 13.07
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	13.07
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-8-yl)phenyl]-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-8-yl)phenyl]-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 171044690) is 4-[3-(11,11-dimethylbenzo[b]fluoren-8-yl)phenyl]-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-8-yl)phenyl]-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-8-yl)phenyl]-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-c2cc3ccc(-c4cccc(-c5ccc6c(c5)-c5cccc7c(-c8ccccc8)ccc(c57)O6)c4)cc3cc21.

What is the InChIKey of 4-[3-(11,11-dimethylbenzo[b]fluoren-8-yl)phenyl]-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 NGRPIADQLIOERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32O/c1-47(2)42-17-7-6-14-37(42)40-26-34-19-18-32(25-35(34)28-43(40)47)30-12-8-13-31(24-30)33-20-22-44-41(27-33)39-16-9-15-38-36(29-10-4-3-5-11-29)21-23-45(48-44)46(38)39/h3-28H,1-2H3.

What are the key properties of 4-[3-(11,11-dimethylbenzo[b]fluoren-8-yl)phenyl]-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-8-yl)phenyl]-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 612.77 g/mol, XLogP of 13.07, 3 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-8-yl)phenyl]-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 171044690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).