5-tert-butyl-2-[[4-tert-butyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene

C45H42F34O2S2 — CID 58027777

IUPAC5-tert-butyl-2-[[4-tert-butyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene
SMILESCc1cc(C(C)(C)C)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1OCOc1c(C)cc(C(C)(C)C)cc1CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C45H42F34O2S2/c1-20-13-24(28(3,4)5)15-22(17-82-11-9-30(46,47)32(50,51)34(54,55)36(58,59)38(62,63)40(66,67)42(70,71)44(74,75)76)26(20)80-19-81-27-21(2)14-25(29(6,7)8)16-23(27)18-83-12-10-31(48,49)33(52,53)35(56,57)37(60,61)39(64,65)41(68,69)43(72,73)45(77,78)79/h13-16H,9-12,17-19H2,1-8H3
InChIKeyKLGVDCQBDCAQRD-UHFFFAOYSA-N
MW1324.89 g/mol
LogP19.58
Rot. Bonds26

About 5-tert-butyl-2-[[4-tert-butyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene

5-tert-butyl-2-[[4-tert-butyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene (PubChem CID 58027777) has the molecular formula C45H42F34O2S2 and a molecular weight of 1324.89 g/mol. Its IUPAC name is 5-tert-butyl-2-[[4-tert-butyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene.

Molecular Properties

Compound Name5-tert-butyl-2-[[4-tert-butyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene
PubChem CID58027777
Molecular FormulaC45H42F34O2S2
Molecular Weight1324.89 g/mol
Exact Mass1324.21
IUPAC Name5-tert-butyl-2-[[4-tert-butyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene
SMILESCc1cc(C(C)(C)C)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1OCOc1c(C)cc(C(C)(C)C)cc1CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C45H42F34O2S2/c1-20-13-24(28(3,4)5)15-22(17-82-11-9-30(46,47)32(50,51)34(54,55)36(58,59)38(62,63)40(66,67)42(70,71)44(74,75)76)26(20)80-19-81-27-21(2)14-25(29(6,7)8)16-23(27)18-83-12-10-31(48,49)33(52,53)35(56,57)37(60,61)39(64,65)41(68,69)43(72,73)45(77,78)79/h13-16H,9-12,17-19H2,1-8H3
InChIKeyKLGVDCQBDCAQRD-UHFFFAOYSA-N
XLogP19.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001324.89
LogP ≤ 519.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 5-tert-butyl-2-[[4-tert-butyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[[4-tert-butyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene?
The IUPAC name of 5-tert-butyl-2-[[4-tert-butyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene (CID 58027777) is 5-tert-butyl-2-[[4-tert-butyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene.
What is the SMILES notation for 5-tert-butyl-2-[[4-tert-butyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene?
The canonical SMILES for 5-tert-butyl-2-[[4-tert-butyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene is Cc1cc(C(C)(C)C)cc(CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1OCOc1c(C)cc(C(C)(C)C)cc1CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5-tert-butyl-2-[[4-tert-butyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene?
The InChIKey is KLGVDCQBDCAQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42F34O2S2/c1-20-13-24(28(3,4)5)15-22(17-82-11-9-30(46,47)32(50,51)34(54,55)36(58,59)38(62,63)40(66,67)42(70,71)44(74,75)76)26(20)80-19-81-27-21(2)14-25(29(6,7)8)16-23(27)18-83-12-10-31(48,49)33(52,53)35(56,57)37(60,61)39(64,65)41(68,69)43(72,73)45(77,78)79/h13-16H,9-12,17-19H2,1-8H3.
What are the key properties of 5-tert-butyl-2-[[4-tert-butyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene?
5-tert-butyl-2-[[4-tert-butyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene has a molecular weight of 1324.89 g/mol, XLogP of 19.58, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[[4-tert-butyl-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-6-methylphenoxy]methoxy]-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanylmethyl)-3-methylbenzene is sourced from PubChem (CID 58027777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).