1,3,5-tris[[3,5-bis[(4-methylphenyl)sulfanyl]phenyl]sulfanylmethyl]benzene

C69H60S9 — CID 101371507

IUPAC1,3,5-tris[[3,5-bis[(4-methylphenyl)sulfanyl]phenyl]sulfanylmethyl]benzene
SMILESCc1ccc(Sc2cc(SCc3cc(CSc4cc(Sc5ccc(C)cc5)cc(Sc5ccc(C)cc5)c4)cc(CSc4cc(Sc5ccc(C)cc5)cc(Sc5ccc(C)cc5)c4)c3)cc(Sc3ccc(C)cc3)c2)cc1
InChIInChI=1S/C69H60S9/c1-46-7-19-55(20-8-46)73-64-34-61(35-65(40-64)74-56-21-9-47(2)10-22-56)70-43-52-31-53(44-71-62-36-66(75-57-23-11-48(3)12-24-57)41-67(37-62)76-58-25-13-49(4)14-26-58)33-54(32-52)45-72-63-38-68(77-59-27-15-50(5)16-28-59)42-69(39-63)78-60-29-17-51(6)18-30-60/h7-42H,43-45H2,1-6H3
InChIKeyFPKXWGAJWNSBQW-UHFFFAOYSA-N
MW1177.84 g/mol
LogP23.32
Rot. Bonds21

About 1,3,5-tris[[3,5-bis[(4-methylphenyl)sulfanyl]phenyl]sulfanylmethyl]benzene

1,3,5-tris[[3,5-bis[(4-methylphenyl)sulfanyl]phenyl]sulfanylmethyl]benzene (PubChem CID 101371507) has the molecular formula C69H60S9 and a molecular weight of 1177.84 g/mol. Its IUPAC name is 1,3,5-tris[[3,5-bis[(4-methylphenyl)sulfanyl]phenyl]sulfanylmethyl]benzene.

Molecular Properties

Compound Name1,3,5-tris[[3,5-bis[(4-methylphenyl)sulfanyl]phenyl]sulfanylmethyl]benzene
PubChem CID101371507
Molecular FormulaC69H60S9
Molecular Weight1177.84 g/mol
Exact Mass1176.22
IUPAC Name1,3,5-tris[[3,5-bis[(4-methylphenyl)sulfanyl]phenyl]sulfanylmethyl]benzene
SMILESCc1ccc(Sc2cc(SCc3cc(CSc4cc(Sc5ccc(C)cc5)cc(Sc5ccc(C)cc5)c4)cc(CSc4cc(Sc5ccc(C)cc5)cc(Sc5ccc(C)cc5)c4)c3)cc(Sc3ccc(C)cc3)c2)cc1
InChIInChI=1S/C69H60S9/c1-46-7-19-55(20-8-46)73-64-34-61(35-65(40-64)74-56-21-9-47(2)10-22-56)70-43-52-31-53(44-71-62-36-66(75-57-23-11-48(3)12-24-57)41-67(37-62)76-58-25-13-49(4)14-26-58)33-54(32-52)45-72-63-38-68(77-59-27-15-50(5)16-28-59)42-69(39-63)78-60-29-17-51(6)18-30-60/h7-42H,43-45H2,1-6H3
InChIKeyFPKXWGAJWNSBQW-UHFFFAOYSA-N
XLogP23.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.84
LogP ≤ 523.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[[3,5-bis[(4-methylphenyl)sulfanyl]phenyl]sulfanylmethyl]benzene?
The IUPAC name of 1,3,5-tris[[3,5-bis[(4-methylphenyl)sulfanyl]phenyl]sulfanylmethyl]benzene (CID 101371507) is 1,3,5-tris[[3,5-bis[(4-methylphenyl)sulfanyl]phenyl]sulfanylmethyl]benzene.
What is the SMILES notation for 1,3,5-tris[[3,5-bis[(4-methylphenyl)sulfanyl]phenyl]sulfanylmethyl]benzene?
The canonical SMILES for 1,3,5-tris[[3,5-bis[(4-methylphenyl)sulfanyl]phenyl]sulfanylmethyl]benzene is Cc1ccc(Sc2cc(SCc3cc(CSc4cc(Sc5ccc(C)cc5)cc(Sc5ccc(C)cc5)c4)cc(CSc4cc(Sc5ccc(C)cc5)cc(Sc5ccc(C)cc5)c4)c3)cc(Sc3ccc(C)cc3)c2)cc1.
What is the InChIKey of 1,3,5-tris[[3,5-bis[(4-methylphenyl)sulfanyl]phenyl]sulfanylmethyl]benzene?
The InChIKey is FPKXWGAJWNSBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H60S9/c1-46-7-19-55(20-8-46)73-64-34-61(35-65(40-64)74-56-21-9-47(2)10-22-56)70-43-52-31-53(44-71-62-36-66(75-57-23-11-48(3)12-24-57)41-67(37-62)76-58-25-13-49(4)14-26-58)33-54(32-52)45-72-63-38-68(77-59-27-15-50(5)16-28-59)42-69(39-63)78-60-29-17-51(6)18-30-60/h7-42H,43-45H2,1-6H3.
What are the key properties of 1,3,5-tris[[3,5-bis[(4-methylphenyl)sulfanyl]phenyl]sulfanylmethyl]benzene?
1,3,5-tris[[3,5-bis[(4-methylphenyl)sulfanyl]phenyl]sulfanylmethyl]benzene has a molecular weight of 1177.84 g/mol, XLogP of 23.32, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[[3,5-bis[(4-methylphenyl)sulfanyl]phenyl]sulfanylmethyl]benzene is sourced from PubChem (CID 101371507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).