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

C38H33FO3 — CID 171403293

IUPAC21,21-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
SMILESCCC1(CC)c2cc(F)ccc2-c2c1c1c(c3cc(OC)c(OC)cc23)OC(c2ccccc2)(c2ccccc2)C=C1
InChIInChI=1S/C38H33FO3/c1-5-37(6-2)31-21-26(39)17-18-27(31)34-29-22-32(40-3)33(41-4)23-30(29)36-28(35(34)37)19-20-38(42-36,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-23H,5-6H2,1-4H3
InChIKeyJPDLTOHTZACWPT-UHFFFAOYSA-N
MW556.68 g/mol
LogP9.43
Rot. Bonds6

About 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

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 (PubChem CID 171403293) has the molecular formula C38H33FO3 and a molecular weight of 556.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name21,21-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
PubChem CID171403293
Molecular FormulaC38H33FO3
Molecular Weight556.68 g/mol
Exact Mass556.24
IUPAC Name21,21-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
SMILESCCC1(CC)c2cc(F)ccc2-c2c1c1c(c3cc(OC)c(OC)cc23)OC(c2ccccc2)(c2ccccc2)C=C1
InChIInChI=1S/C38H33FO3/c1-5-37(6-2)31-21-26(39)17-18-27(31)34-29-22-32(40-3)33(41-4)23-30(29)36-28(35(34)37)19-20-38(42-36,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-23H,5-6H2,1-4H3
InChIKeyJPDLTOHTZACWPT-UHFFFAOYSA-N
XLogP9.43
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.68
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

[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
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
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
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
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
21,21-diethyl-18-isocyano-10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-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 168851638
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
5-(11,11-dimethylbenzo[b]fluoren-2-yl)-21,21-diethyl-10,11-dimethoxy-5-(4-methoxyphenyl)-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 168851871
4-[4-[21,21-diethyl-5-(4-fluorophenyl)-10,11-dimethoxy-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]-6-isocyano-1,3,5-triazine-2-carbonitrile
CID 169290957
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
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
4-[4-[21,21-diethyl-10,11-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine
CID 168851743

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(CC)c2cc(F)ccc2-c2c1c1c(c3cc(OC)c(OC)cc23)OC(c2ccccc2)(c2ccccc2)C=C1.
What is the InChIKey of 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?
The InChIKey is JPDLTOHTZACWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33FO3/c1-5-37(6-2)31-21-26(39)17-18-27(31)34-29-22-32(40-3)33(41-4)23-30(29)36-28(35(34)37)19-20-38(42-36,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-23H,5-6H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 556.68 g/mol, XLogP of 9.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171403293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).