5-(9,9-diphenylfluoren-2-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

C56H42F2O2 — CID 171403312

IUPAC5-(9,9-diphenylfluoren-2-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
SMILESCCC1(CC)c2cc(F)ccc2-c2c1c1c(c3cc(F)ccc23)OC(c2ccc(OC)cc2)(c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)C=C1
InChIInChI=1S/C56H42F2O2/c1-4-54(5-2)49-34-40(58)24-29-45(49)51-44-28-23-39(57)33-47(44)53-46(52(51)54)30-31-55(60-53,35-20-25-41(59-3)26-21-35)38-22-27-43-42-18-12-13-19-48(42)56(50(43)32-38,36-14-8-6-9-15-36)37-16-10-7-11-17-37/h6-34H,4-5H2,1-3H3
InChIKeyNQIXNARGLWBBBL-UHFFFAOYSA-N
MW784.95 g/mol
LogP13.93
Rot. Bonds7

About 5-(9,9-diphenylfluoren-2-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-(9,9-diphenylfluoren-2-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 171403312) has the molecular formula C56H42F2O2 and a molecular weight of 784.95 g/mol. Its IUPAC name is 5-(9,9-diphenylfluoren-2-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 Name5-(9,9-diphenylfluoren-2-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 CID171403312
Molecular FormulaC56H42F2O2
Molecular Weight784.95 g/mol
Exact Mass784.32
IUPAC Name5-(9,9-diphenylfluoren-2-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
SMILESCCC1(CC)c2cc(F)ccc2-c2c1c1c(c3cc(F)ccc23)OC(c2ccc(OC)cc2)(c2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)C=C1
InChIInChI=1S/C56H42F2O2/c1-4-54(5-2)49-34-40(58)24-29-45(49)51-44-28-23-39(57)33-47(44)53-46(52(51)54)30-31-55(60-53,35-20-25-41(59-3)26-21-35)38-22-27-43-42-18-12-13-19-48(42)56(50(43)32-38,36-14-8-6-9-15-36)37-16-10-7-11-17-37/h6-34H,4-5H2,1-3H3
InChIKeyNQIXNARGLWBBBL-UHFFFAOYSA-N
XLogP13.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.95
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-(9,9-diphenylfluoren-2-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 with MolForge

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Related Compounds

5-(9,9-diphenylfluoren-2-yl)-10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-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 168851512
21,21-diethyl-10,18-difluoro-5-(4-methoxyphenyl)-5-phenanthren-2-yl-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 171403290
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
21,21-diethyl-10-methoxy-5-naphthalen-2-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
CID 169307146
21,21-diethyl-5,5-bis(4-methoxyphenyl)-10-phenoxy-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
CID 169307143
21,21-diethyl-18-fluoro-10,11-dimethoxy-5,5-diphenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 171403293
21,21-diethyl-5-(4-methoxyphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
CID 169306994
[4-(21,21-diethyl-10,18-difluoro-5-phenyl-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-nonaen-5-yl)phenyl]-phenylmethanone
CID 171403311
21,21-diethyl-5-fluoranthen-3-yl-10,18-difluoro-5-phenyl-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 171403352
5-(3,5-dimethoxyphenyl)-21,21-diethyl-10,18-difluoro-5-(3,4,5-trimethoxyphenyl)-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 171403298
10,18-difluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5-[4-(4-phenylphenyl)phenyl]-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 168851603
18-fluoro-5-(4-methoxyphenyl)-21,21-dimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 168851647

Frequently Asked Questions

What is the IUPAC name of 5-(9,9-diphenylfluoren-2-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-(9,9-diphenylfluoren-2-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 171403312) is 5-(9,9-diphenylfluoren-2-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-(9,9-diphenylfluoren-2-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-(9,9-diphenylfluoren-2-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(c2ccccc2)(c2ccccc2)c2ccccc2-3)C=C1.
What is the InChIKey of 5-(9,9-diphenylfluoren-2-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 NQIXNARGLWBBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42F2O2/c1-4-54(5-2)49-34-40(58)24-29-45(49)51-44-28-23-39(57)33-47(44)53-46(52(51)54)30-31-55(60-53,35-20-25-41(59-3)26-21-35)38-22-27-43-42-18-12-13-19-48(42)56(50(43)32-38,36-14-8-6-9-15-36)37-16-10-7-11-17-37/h6-34H,4-5H2,1-3H3.
What are the key properties of 5-(9,9-diphenylfluoren-2-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-(9,9-diphenylfluoren-2-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 784.95 g/mol, XLogP of 13.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9,9-diphenylfluoren-2-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 171403312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).