1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene;pentane

C29H25F13S — CID 143485862

IUPAC1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene;pentane
SMILESCCC(CC)(SC)c1c(F)c(F)c(-c2c(F)c(F)c(-c3c(F)c(F)c(F)c(F)c3F)c(F)c2F)c(F)c1F.CCCCC
InChIInChI=1S/C24H13F13S.C5H12/c1-4-24(5-2,38-3)10-19(33)15(29)8(16(30)20(10)34)6-11(25)13(27)7(14(28)12(6)26)9-17(31)21(35)23(37)22(36)18(9)32;1-3-5-4-2/h4-5H2,1-3H3;3-5H2,1-2H3
InChIKeyNCPCDLYHHSGOOG-UHFFFAOYSA-N
MW652.56 g/mol
LogP11.40
Rot. Bonds8

About 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene;pentane

1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene;pentane (PubChem CID 143485862) has the molecular formula C29H25F13S and a molecular weight of 652.56 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene;pentane.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene;pentane
PubChem CID143485862
Molecular FormulaC29H25F13S
Molecular Weight652.56 g/mol
Exact Mass652.15
IUPAC Name1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene;pentane
SMILESCCC(CC)(SC)c1c(F)c(F)c(-c2c(F)c(F)c(-c3c(F)c(F)c(F)c(F)c3F)c(F)c2F)c(F)c1F.CCCCC
InChIInChI=1S/C24H13F13S.C5H12/c1-4-24(5-2,38-3)10-19(33)15(29)8(16(30)20(10)34)6-11(25)13(27)7(14(28)12(6)26)9-17(31)21(35)23(37)22(36)18(9)32;1-3-5-4-2/h4-5H2,1-3H3;3-5H2,1-2H3
InChIKeyNCPCDLYHHSGOOG-UHFFFAOYSA-N
XLogP11.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.56
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene;pentane?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene;pentane (CID 143485862) is 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene;pentane.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene;pentane?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene;pentane is CCC(CC)(SC)c1c(F)c(F)c(-c2c(F)c(F)c(-c3c(F)c(F)c(F)c(F)c3F)c(F)c2F)c(F)c1F.CCCCC.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene;pentane?
The InChIKey is NCPCDLYHHSGOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F13S.C5H12/c1-4-24(5-2,38-3)10-19(33)15(29)8(16(30)20(10)34)6-11(25)13(27)7(14(28)12(6)26)9-17(31)21(35)23(37)22(36)18(9)32;1-3-5-4-2/h4-5H2,1-3H3;3-5H2,1-2H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene;pentane?
1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene;pentane has a molecular weight of 652.56 g/mol, XLogP of 11.40, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-(3-methylsulfanylpentan-3-yl)phenyl]phenyl]benzene;pentane is sourced from PubChem (CID 143485862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).