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

C41H28O — CID 171045729

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

12-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-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 171045729) has the molecular formula C41H28O and a molecular weight of 536.67 g/mol. Its IUPAC name is 12-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-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: 12-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-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: 171045729
• Molecular Formula: C41H28O
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.21
• IUPAC Name: 12-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-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(-c3ccc4c5c(cccc35)-c3cc(-c5ccccc5)ccc3O4)ccc2-c2cc3ccccc3cc21
• InChI: InChI=1S/C41H28O/c1-41(2)36-24-29(15-17-31(36)34-21-26-11-6-7-12-27(26)23-37(34)41)30-18-20-39-40-32(30)13-8-14-33(40)35-22-28(16-19-38(35)42-39)25-9-4-3-5-10-25/h3-24H,1-2H3
• InChIKey: SXJRCMJGZSEFCA-UHFFFAOYSA-N
• XLogP: 11.41
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 12-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-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 12-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene (CID 171045729) is 12-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-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 12-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-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 12-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-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(-c3ccc4c5c(cccc35)-c3cc(-c5ccccc5)ccc3O4)ccc2-c2cc3ccccc3cc21.

What is the InChIKey of 12-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-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 SXJRCMJGZSEFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28O/c1-41(2)36-24-29(15-17-31(36)34-21-26-11-6-7-12-27(26)23-37(34)41)30-18-20-39-40-32(30)13-8-14-33(40)35-22-28(16-19-38(35)42-39)25-9-4-3-5-10-25/h3-24H,1-2H3.

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

12-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-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 536.67 g/mol, XLogP of 11.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-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 171045729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).