21,21-diethyl-17,19-difluoro-5,5-bis(4-phenylsulfanylphenyl)-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

C48H36F2OS2 — CID 171403280

IUPAC21,21-diethyl-17,19-difluoro-5,5-bis(4-phenylsulfanylphenyl)-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)c2c(F)cc(F)cc2-c2c1c1c(c3ccccc23)OC(c2ccc(Sc3ccccc3)cc2)(c2ccc(Sc3ccccc3)cc2)C=C1
InChIInChI=1S/C48H36F2OS2/c1-3-47(4-2)44-41(29-33(49)30-42(44)50)43-38-17-11-12-18-39(38)46-40(45(43)47)27-28-48(51-46,31-19-23-36(24-20-31)52-34-13-7-5-8-14-34)32-21-25-37(26-22-32)53-35-15-9-6-10-16-35/h5-30H,3-4H2,1-2H3
InChIKeyLCLGDGZMHOZSPA-UHFFFAOYSA-N
MW730.95 g/mol
LogP13.86
Rot. Bonds8

About 21,21-diethyl-17,19-difluoro-5,5-bis(4-phenylsulfanylphenyl)-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-17,19-difluoro-5,5-bis(4-phenylsulfanylphenyl)-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 171403280) has the molecular formula C48H36F2OS2 and a molecular weight of 730.95 g/mol. Its IUPAC name is 21,21-diethyl-17,19-difluoro-5,5-bis(4-phenylsulfanylphenyl)-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-17,19-difluoro-5,5-bis(4-phenylsulfanylphenyl)-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 CID171403280
Molecular FormulaC48H36F2OS2
Molecular Weight730.95 g/mol
Exact Mass730.22
IUPAC Name21,21-diethyl-17,19-difluoro-5,5-bis(4-phenylsulfanylphenyl)-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)c2c(F)cc(F)cc2-c2c1c1c(c3ccccc23)OC(c2ccc(Sc3ccccc3)cc2)(c2ccc(Sc3ccccc3)cc2)C=C1
InChIInChI=1S/C48H36F2OS2/c1-3-47(4-2)44-41(29-33(49)30-42(44)50)43-38-17-11-12-18-39(38)46-40(45(43)47)27-28-48(51-46,31-19-23-36(24-20-31)52-34-13-7-5-8-14-34)32-21-25-37(26-22-32)53-35-15-9-6-10-16-35/h5-30H,3-4H2,1-2H3
InChIKeyLCLGDGZMHOZSPA-UHFFFAOYSA-N
XLogP13.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.95
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 21,21-diethyl-17,19-difluoro-5,5-bis(4-phenylsulfanylphenyl)-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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Frequently Asked Questions

What is the IUPAC name of 21,21-diethyl-17,19-difluoro-5,5-bis(4-phenylsulfanylphenyl)-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-17,19-difluoro-5,5-bis(4-phenylsulfanylphenyl)-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 171403280) is 21,21-diethyl-17,19-difluoro-5,5-bis(4-phenylsulfanylphenyl)-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-17,19-difluoro-5,5-bis(4-phenylsulfanylphenyl)-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-17,19-difluoro-5,5-bis(4-phenylsulfanylphenyl)-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)c2c(F)cc(F)cc2-c2c1c1c(c3ccccc23)OC(c2ccc(Sc3ccccc3)cc2)(c2ccc(Sc3ccccc3)cc2)C=C1.
What is the InChIKey of 21,21-diethyl-17,19-difluoro-5,5-bis(4-phenylsulfanylphenyl)-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 LCLGDGZMHOZSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36F2OS2/c1-3-47(4-2)44-41(29-33(49)30-42(44)50)43-38-17-11-12-18-39(38)46-40(45(43)47)27-28-48(51-46,31-19-23-36(24-20-31)52-34-13-7-5-8-14-34)32-21-25-37(26-22-32)53-35-15-9-6-10-16-35/h5-30H,3-4H2,1-2H3.
What are the key properties of 21,21-diethyl-17,19-difluoro-5,5-bis(4-phenylsulfanylphenyl)-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-17,19-difluoro-5,5-bis(4-phenylsulfanylphenyl)-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 730.95 g/mol, XLogP of 13.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21-diethyl-17,19-difluoro-5,5-bis(4-phenylsulfanylphenyl)-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 171403280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).