10-fluoro-18,21,21-trimethyl-5-(4-methylsulfanylphenyl)-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

C36H29FOS — CID 170328747

IUPAC10-fluoro-18,21,21-trimethyl-5-(4-methylsulfanylphenyl)-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
SMILESCSc1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccc(F)cc5c3O2)-c2ccc(C)cc2C4(C)C)cc1
InChIInChI=1S/C36H29FOS/c1-22-10-16-28-31(20-22)35(2,3)33-29-18-19-36(23-8-6-5-7-9-23,24-11-14-26(39-4)15-12-24)38-34(29)30-21-25(37)13-17-27(30)32(28)33/h5-21H,1-4H3
InChIKeySIRRNPFJWUGBQT-UHFFFAOYSA-N
MW528.69 g/mol
LogP9.66
Rot. Bonds3

About 10-fluoro-18,21,21-trimethyl-5-(4-methylsulfanylphenyl)-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

10-fluoro-18,21,21-trimethyl-5-(4-methylsulfanylphenyl)-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 (PubChem CID 170328747) has the molecular formula C36H29FOS and a molecular weight of 528.69 g/mol. Its IUPAC name is 10-fluoro-18,21,21-trimethyl-5-(4-methylsulfanylphenyl)-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.

Molecular Properties

Compound Name10-fluoro-18,21,21-trimethyl-5-(4-methylsulfanylphenyl)-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
PubChem CID170328747
Molecular FormulaC36H29FOS
Molecular Weight528.69 g/mol
Exact Mass528.19
IUPAC Name10-fluoro-18,21,21-trimethyl-5-(4-methylsulfanylphenyl)-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
SMILESCSc1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccc(F)cc5c3O2)-c2ccc(C)cc2C4(C)C)cc1
InChIInChI=1S/C36H29FOS/c1-22-10-16-28-31(20-22)35(2,3)33-29-18-19-36(23-8-6-5-7-9-23,24-11-14-26(39-4)15-12-24)38-34(29)30-21-25(37)13-17-27(30)32(28)33/h5-21H,1-4H3
InChIKeySIRRNPFJWUGBQT-UHFFFAOYSA-N
XLogP9.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 10-fluoro-18,21,21-trimethyl-5-(4-methylsulfanylphenyl)-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 with MolForge

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Related Compounds

10-fluoro-18,21,21-trimethyl-5-phenyl-5-(4-phenylsulfanylphenyl)-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 170328801
10-fluoro-18,21,21-trimethyl-5,5-diphenyl-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 170328692
18,21,21-trimethyl-5-phenyl-5-(4-phenylphenyl)-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 170015510
21,21-dimethyl-5-(4-methylsulfanylphenyl)-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-18-carbonitrile
CID 170016515
[4-[5-(3,4-dimethoxyphenyl)-10-fluoro-18,21,21-trimethyl-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]phosphane
CID 170335436
N,N-diphenyl-4-(18,21,21-trimethyl-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-nonaen-5-yl)aniline
CID 170015507
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
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
5-(4-methoxyphenyl)-18,21,21-trimethyl-5-(4-phenoxyphenyl)-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 170015401
CID 174145271
CID 174145271
4-[4-(18,21,21-trimethyl-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-nonaen-5-yl)phenyl]morpholine
CID 142468683

Frequently Asked Questions

What is the IUPAC name of 10-fluoro-18,21,21-trimethyl-5-(4-methylsulfanylphenyl)-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?
The IUPAC name of 10-fluoro-18,21,21-trimethyl-5-(4-methylsulfanylphenyl)-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 170328747) is 10-fluoro-18,21,21-trimethyl-5-(4-methylsulfanylphenyl)-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.
What is the SMILES notation for 10-fluoro-18,21,21-trimethyl-5-(4-methylsulfanylphenyl)-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?
The canonical SMILES for 10-fluoro-18,21,21-trimethyl-5-(4-methylsulfanylphenyl)-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 is CSc1ccc(C2(c3ccccc3)C=Cc3c4c(c5ccc(F)cc5c3O2)-c2ccc(C)cc2C4(C)C)cc1.
What is the InChIKey of 10-fluoro-18,21,21-trimethyl-5-(4-methylsulfanylphenyl)-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?
The InChIKey is SIRRNPFJWUGBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29FOS/c1-22-10-16-28-31(20-22)35(2,3)33-29-18-19-36(23-8-6-5-7-9-23,24-11-14-26(39-4)15-12-24)38-34(29)30-21-25(37)13-17-27(30)32(28)33/h5-21H,1-4H3.
What are the key properties of 10-fluoro-18,21,21-trimethyl-5-(4-methylsulfanylphenyl)-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?
10-fluoro-18,21,21-trimethyl-5-(4-methylsulfanylphenyl)-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 has a molecular weight of 528.69 g/mol, XLogP of 9.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-fluoro-18,21,21-trimethyl-5-(4-methylsulfanylphenyl)-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 is sourced from PubChem (CID 170328747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).