5-(11,11-dimethylbenzo[a]fluoren-9-yl)-21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene

C50H40F2O2 — CID 171403271

About 5-(11,11-dimethylbenzo[a]fluoren-9-yl)-21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene

5-(11,11-dimethylbenzo[a]fluoren-9-yl)-21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene (PubChem CID 171403271) has the molecular formula C50H40F2O2 and a molecular weight of 710.86 g/mol. Its IUPAC name is 5-(11,11-dimethylbenzo[a]fluoren-9-yl)-21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5-(11,11-dimethylbenzo[a]fluoren-9-yl)-21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
• PubChem CID: 171403271
• Molecular Formula: C50H40F2O2
• Molecular Weight: 710.86 g/mol
• Exact Mass: 710.30
• IUPAC Name: 5-(11,11-dimethylbenzo[a]fluoren-9-yl)-21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene
• SMILES: CCC1(CC)c2cc(F)ccc2-c2c1c1c(c3cc(F)ccc23)OC(c2ccc(OC)cc2)(c2ccc3c(c2)C(C)(C)c2c-3ccc3ccccc23)C=C1
• InChI: InChI=1S/C50H40F2O2/c1-6-49(7-2)43-28-33(52)17-23-39(43)44-37-22-16-32(51)27-41(37)47-40(46(44)49)24-25-50(54-47,30-13-18-34(53-5)19-14-30)31-15-21-36-38-20-12-29-10-8-9-11-35(29)45(38)48(3,4)42(36)26-31/h8-28H,6-7H2,1-5H3
• InChIKey: FMKMTTLOQLULTM-UHFFFAOYSA-N
• XLogP: 13.02
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.86
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-(11,11-dimethylbenzo[a]fluoren-9-yl)-21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene?

The IUPAC name of 5-(11,11-dimethylbenzo[a]fluoren-9-yl)-21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene (CID 171403271) is 5-(11,11-dimethylbenzo[a]fluoren-9-yl)-21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene.

What is the SMILES notation for 5-(11,11-dimethylbenzo[a]fluoren-9-yl)-21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene?

The canonical SMILES for 5-(11,11-dimethylbenzo[a]fluoren-9-yl)-21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene is CCC1(CC)c2cc(F)ccc2-c2c1c1c(c3cc(F)ccc23)OC(c2ccc(OC)cc2)(c2ccc3c(c2)C(C)(C)c2c-3ccc3ccccc23)C=C1.

What is the InChIKey of 5-(11,11-dimethylbenzo[a]fluoren-9-yl)-21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene?

The InChIKey is FMKMTTLOQLULTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40F2O2/c1-6-49(7-2)43-28-33(52)17-23-39(43)44-37-22-16-32(51)27-41(37)47-40(46(44)49)24-25-50(54-47,30-13-18-34(53-5)19-14-30)31-15-21-36-38-20-12-29-10-8-9-11-35(29)45(38)48(3,4)42(36)26-31/h8-28H,6-7H2,1-5H3.

What are the key properties of 5-(11,11-dimethylbenzo[a]fluoren-9-yl)-21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene?

5-(11,11-dimethylbenzo[a]fluoren-9-yl)-21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene has a molecular weight of 710.86 g/mol, XLogP of 13.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(11,11-dimethylbenzo[a]fluoren-9-yl)-21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaene is sourced from PubChem (CID 171403271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).