5-[6-[6-[3,5-difluoro-4-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]phenyl]hex-5-ynyldisulfanyl]hex-1-ynyl]-1,3-difluoro-2-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]benzene

C72H62F4S2 — CID 46848819

IUPAC5-[6-[6-[3,5-difluoro-4-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]phenyl]hex-5-ynyldisulfanyl]hex-1-ynyl]-1,3-difluoro-2-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]benzene
SMILESCc1cccc(C(C#Cc2c(F)cc(C#CCCCCSSCCCCC#Cc3cc(F)c(C#CC(c4cccc(C)c4)(c4cccc(C)c4)c4cccc(C)c4)c(F)c3)cc2F)(c2cccc(C)c2)c2cccc(C)c2)c1
InChIInChI=1S/C72H62F4S2/c1-51-21-15-29-59(41-51)71(60-30-16-22-52(2)42-60,61-31-17-23-53(3)43-61)37-35-65-67(73)47-57(48-68(65)74)27-11-7-9-13-39-77-78-40-14-10-8-12-28-58-49-69(75)66(70(76)50-58)36-38-72(62-32-18-24-54(4)44-62,63-33-19-25-55(5)45-63)64-34-20-26-56(6)46-64/h15-26,29-34,41-50H,7-10,13-14,39-40H2,1-6H3
InChIKeyPSCOFPBQYCNSJF-UHFFFAOYSA-N
MW1067.41 g/mol
LogP17.99
Rot. Bonds15

About 5-[6-[6-[3,5-difluoro-4-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]phenyl]hex-5-ynyldisulfanyl]hex-1-ynyl]-1,3-difluoro-2-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]benzene

5-[6-[6-[3,5-difluoro-4-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]phenyl]hex-5-ynyldisulfanyl]hex-1-ynyl]-1,3-difluoro-2-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]benzene (PubChem CID 46848819) has the molecular formula C72H62F4S2 and a molecular weight of 1067.41 g/mol. Its IUPAC name is 5-[6-[6-[3,5-difluoro-4-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]phenyl]hex-5-ynyldisulfanyl]hex-1-ynyl]-1,3-difluoro-2-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]benzene.

Molecular Properties

Compound Name5-[6-[6-[3,5-difluoro-4-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]phenyl]hex-5-ynyldisulfanyl]hex-1-ynyl]-1,3-difluoro-2-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]benzene
PubChem CID46848819
Molecular FormulaC72H62F4S2
Molecular Weight1067.41 g/mol
Exact Mass1066.42
IUPAC Name5-[6-[6-[3,5-difluoro-4-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]phenyl]hex-5-ynyldisulfanyl]hex-1-ynyl]-1,3-difluoro-2-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]benzene
SMILESCc1cccc(C(C#Cc2c(F)cc(C#CCCCCSSCCCCC#Cc3cc(F)c(C#CC(c4cccc(C)c4)(c4cccc(C)c4)c4cccc(C)c4)c(F)c3)cc2F)(c2cccc(C)c2)c2cccc(C)c2)c1
InChIInChI=1S/C72H62F4S2/c1-51-21-15-29-59(41-51)71(60-30-16-22-52(2)42-60,61-31-17-23-53(3)43-61)37-35-65-67(73)47-57(48-68(65)74)27-11-7-9-13-39-77-78-40-14-10-8-12-28-58-49-69(75)66(70(76)50-58)36-38-72(62-32-18-24-54(4)44-62,63-33-19-25-55(5)45-63)64-34-20-26-56(6)46-64/h15-26,29-34,41-50H,7-10,13-14,39-40H2,1-6H3
InChIKeyPSCOFPBQYCNSJF-UHFFFAOYSA-N
XLogP17.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.41
LogP ≤ 517.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[6-[3,5-difluoro-4-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]phenyl]hex-5-ynyldisulfanyl]hex-1-ynyl]-1,3-difluoro-2-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]benzene?
The IUPAC name of 5-[6-[6-[3,5-difluoro-4-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]phenyl]hex-5-ynyldisulfanyl]hex-1-ynyl]-1,3-difluoro-2-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]benzene (CID 46848819) is 5-[6-[6-[3,5-difluoro-4-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]phenyl]hex-5-ynyldisulfanyl]hex-1-ynyl]-1,3-difluoro-2-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]benzene.
What is the SMILES notation for 5-[6-[6-[3,5-difluoro-4-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]phenyl]hex-5-ynyldisulfanyl]hex-1-ynyl]-1,3-difluoro-2-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]benzene?
The canonical SMILES for 5-[6-[6-[3,5-difluoro-4-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]phenyl]hex-5-ynyldisulfanyl]hex-1-ynyl]-1,3-difluoro-2-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]benzene is Cc1cccc(C(C#Cc2c(F)cc(C#CCCCCSSCCCCC#Cc3cc(F)c(C#CC(c4cccc(C)c4)(c4cccc(C)c4)c4cccc(C)c4)c(F)c3)cc2F)(c2cccc(C)c2)c2cccc(C)c2)c1.
What is the InChIKey of 5-[6-[6-[3,5-difluoro-4-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]phenyl]hex-5-ynyldisulfanyl]hex-1-ynyl]-1,3-difluoro-2-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]benzene?
The InChIKey is PSCOFPBQYCNSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H62F4S2/c1-51-21-15-29-59(41-51)71(60-30-16-22-52(2)42-60,61-31-17-23-53(3)43-61)37-35-65-67(73)47-57(48-68(65)74)27-11-7-9-13-39-77-78-40-14-10-8-12-28-58-49-69(75)66(70(76)50-58)36-38-72(62-32-18-24-54(4)44-62,63-33-19-25-55(5)45-63)64-34-20-26-56(6)46-64/h15-26,29-34,41-50H,7-10,13-14,39-40H2,1-6H3.
What are the key properties of 5-[6-[6-[3,5-difluoro-4-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]phenyl]hex-5-ynyldisulfanyl]hex-1-ynyl]-1,3-difluoro-2-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]benzene?
5-[6-[6-[3,5-difluoro-4-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]phenyl]hex-5-ynyldisulfanyl]hex-1-ynyl]-1,3-difluoro-2-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]benzene has a molecular weight of 1067.41 g/mol, XLogP of 17.99, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[6-[3,5-difluoro-4-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]phenyl]hex-5-ynyldisulfanyl]hex-1-ynyl]-1,3-difluoro-2-[3,3,3-tris(3-methylphenyl)prop-1-ynyl]benzene is sourced from PubChem (CID 46848819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).