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

C41H31FOS — CID 170328801

IUPAC10-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
SMILESCc1ccc2c(c1)C(C)(C)c1c3c(c4cc(F)ccc4c1-2)OC(c1ccccc1)(c1ccc(Sc2ccccc2)cc1)C=C3
InChIInChI=1S/C41H31FOS/c1-26-14-20-33-36(24-26)40(2,3)38-34-22-23-41(27-10-6-4-7-11-27,43-39(34)35-25-29(42)17-21-32(35)37(33)38)28-15-18-31(19-16-28)44-30-12-8-5-9-13-30/h4-25H,1-3H3
InChIKeyIGASORVCFNNSPX-UHFFFAOYSA-N
MW590.76 g/mol
LogP11.09
Rot. Bonds4

About 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

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 (PubChem CID 170328801) has the molecular formula C41H31FOS and a molecular weight of 590.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-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
PubChem CID170328801
Molecular FormulaC41H31FOS
Molecular Weight590.76 g/mol
Exact Mass590.21
IUPAC Name10-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
SMILESCc1ccc2c(c1)C(C)(C)c1c3c(c4cc(F)ccc4c1-2)OC(c1ccccc1)(c1ccc(Sc2ccccc2)cc1)C=C3
InChIInChI=1S/C41H31FOS/c1-26-14-20-33-36(24-26)40(2,3)38-34-22-23-41(27-10-6-4-7-11-27,43-39(34)35-25-29(42)17-21-32(35)37(33)38)28-15-18-31(19-16-28)44-30-12-8-5-9-13-30/h4-25H,1-3H3
InChIKeyIGASORVCFNNSPX-UHFFFAOYSA-N
XLogP11.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.76
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
[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
1-[4-[5-(9,9-diphenylfluoren-2-yl)-10,18-difluoro-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-nonaen-5-yl]phenyl]piperidine
CID 168851552

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)C(C)(C)c1c3c(c4cc(F)ccc4c1-2)OC(c1ccccc1)(c1ccc(Sc2ccccc2)cc1)C=C3.
What is the InChIKey of 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?
The InChIKey is IGASORVCFNNSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31FOS/c1-26-14-20-33-36(24-26)40(2,3)38-34-22-23-41(27-10-6-4-7-11-27,43-39(34)35-25-29(42)17-21-32(35)37(33)38)28-15-18-31(19-16-28)44-30-12-8-5-9-13-30/h4-25H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 590.76 g/mol, XLogP of 11.09, 4 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-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 is sourced from PubChem (CID 170328801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).