1,2,3,4-tetrakis[(4-butoxyphenyl)sulfanyl]benzene

C46H54O4S4 — CID 177307611

IUPAC1,2,3,4-tetrakis[(4-butoxyphenyl)sulfanyl]benzene
SMILESCCCCOc1ccc(Sc2ccc(Sc3ccc(OCCCC)cc3)c(Sc3ccc(OCCCC)cc3)c2Sc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C46H54O4S4/c1-5-9-31-47-35-13-21-39(22-14-35)51-43-29-30-44(52-40-23-15-36(16-24-40)48-32-10-6-2)46(54-42-27-19-38(20-28-42)50-34-12-8-4)45(43)53-41-25-17-37(18-26-41)49-33-11-7-3/h13-30H,5-12,31-34H2,1-4H3
InChIKeyYHCHVHILPMYZLX-UHFFFAOYSA-N
MW799.20 g/mol
LogP15.01
Rot. Bonds24

About 1,2,3,4-tetrakis[(4-butoxyphenyl)sulfanyl]benzene

1,2,3,4-tetrakis[(4-butoxyphenyl)sulfanyl]benzene (PubChem CID 177307611) has the molecular formula C46H54O4S4 and a molecular weight of 799.20 g/mol. Its IUPAC name is 1,2,3,4-tetrakis[(4-butoxyphenyl)sulfanyl]benzene.

Molecular Properties

Compound Name1,2,3,4-tetrakis[(4-butoxyphenyl)sulfanyl]benzene
PubChem CID177307611
Molecular FormulaC46H54O4S4
Molecular Weight799.20 g/mol
Exact Mass798.29
IUPAC Name1,2,3,4-tetrakis[(4-butoxyphenyl)sulfanyl]benzene
SMILESCCCCOc1ccc(Sc2ccc(Sc3ccc(OCCCC)cc3)c(Sc3ccc(OCCCC)cc3)c2Sc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C46H54O4S4/c1-5-9-31-47-35-13-21-39(22-14-35)51-43-29-30-44(52-40-23-15-36(16-24-40)48-32-10-6-2)46(54-42-27-19-38(20-28-42)50-34-12-8-4)45(43)53-41-25-17-37(18-26-41)49-33-11-7-3/h13-30H,5-12,31-34H2,1-4H3
InChIKeyYHCHVHILPMYZLX-UHFFFAOYSA-N
XLogP15.01
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.20
LogP ≤ 515.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-trimethyl-2-(4-pentoxyphenyl)sulfanylbenzene
CID 129045987
1,4-dipentoxybenzene
CID 18314717
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-methoxy-4-tetradecoxybenzene
CID 91712423
CID 57451037
CID 57451037
1-butoxy-4-pentan-3-yloxybenzene
CID 90865394
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
CID 70387892
1-pentoxy-4-(4-undecylsulfanylphenyl)benzene
CID 70386945
1-(4,4-dimethylpentoxy)-4-propylsulfanylbenzene
CID 59154737
2-(4-propoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile
CID 10565745

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrakis[(4-butoxyphenyl)sulfanyl]benzene?
The IUPAC name of 1,2,3,4-tetrakis[(4-butoxyphenyl)sulfanyl]benzene (CID 177307611) is 1,2,3,4-tetrakis[(4-butoxyphenyl)sulfanyl]benzene.
What is the SMILES notation for 1,2,3,4-tetrakis[(4-butoxyphenyl)sulfanyl]benzene?
The canonical SMILES for 1,2,3,4-tetrakis[(4-butoxyphenyl)sulfanyl]benzene is CCCCOc1ccc(Sc2ccc(Sc3ccc(OCCCC)cc3)c(Sc3ccc(OCCCC)cc3)c2Sc2ccc(OCCCC)cc2)cc1.
What is the InChIKey of 1,2,3,4-tetrakis[(4-butoxyphenyl)sulfanyl]benzene?
The InChIKey is YHCHVHILPMYZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54O4S4/c1-5-9-31-47-35-13-21-39(22-14-35)51-43-29-30-44(52-40-23-15-36(16-24-40)48-32-10-6-2)46(54-42-27-19-38(20-28-42)50-34-12-8-4)45(43)53-41-25-17-37(18-26-41)49-33-11-7-3/h13-30H,5-12,31-34H2,1-4H3.
What are the key properties of 1,2,3,4-tetrakis[(4-butoxyphenyl)sulfanyl]benzene?
1,2,3,4-tetrakis[(4-butoxyphenyl)sulfanyl]benzene has a molecular weight of 799.20 g/mol, XLogP of 15.01, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrakis[(4-butoxyphenyl)sulfanyl]benzene is sourced from PubChem (CID 177307611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).