2-tert-butyl-9,10-bis(4-phenylsulfanylbutoxy)anthracene

C38H42O2S2 — CID 139902009

IUPAC2-tert-butyl-9,10-bis(4-phenylsulfanylbutoxy)anthracene
SMILESCC(C)(C)c1ccc2c(OCCCCSc3ccccc3)c3ccccc3c(OCCCCSc3ccccc3)c2c1
InChIInChI=1S/C38H42O2S2/c1-38(2,3)29-22-23-34-35(28-29)37(40-25-13-15-27-42-31-18-8-5-9-19-31)33-21-11-10-20-32(33)36(34)39-24-12-14-26-41-30-16-6-4-7-17-30/h4-11,16-23,28H,12-15,24-27H2,1-3H3
InChIKeyQWRMVPYIMFSBMH-UHFFFAOYSA-N
MW594.89 g/mol
LogP11.19
Rot. Bonds14

About 2-tert-butyl-9,10-bis(4-phenylsulfanylbutoxy)anthracene

2-tert-butyl-9,10-bis(4-phenylsulfanylbutoxy)anthracene (PubChem CID 139902009) has the molecular formula C38H42O2S2 and a molecular weight of 594.89 g/mol. Its IUPAC name is 2-tert-butyl-9,10-bis(4-phenylsulfanylbutoxy)anthracene.

Molecular Properties

Compound Name2-tert-butyl-9,10-bis(4-phenylsulfanylbutoxy)anthracene
PubChem CID139902009
Molecular FormulaC38H42O2S2
Molecular Weight594.89 g/mol
Exact Mass594.26
IUPAC Name2-tert-butyl-9,10-bis(4-phenylsulfanylbutoxy)anthracene
SMILESCC(C)(C)c1ccc2c(OCCCCSc3ccccc3)c3ccccc3c(OCCCCSc3ccccc3)c2c1
InChIInChI=1S/C38H42O2S2/c1-38(2,3)29-22-23-34-35(28-29)37(40-25-13-15-27-42-31-18-8-5-9-19-31)33-21-11-10-20-32(33)36(34)39-24-12-14-26-41-30-16-6-4-7-17-30/h4-11,16-23,28H,12-15,24-27H2,1-3H3
InChIKeyQWRMVPYIMFSBMH-UHFFFAOYSA-N
XLogP11.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.89
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-9,10-bis(4-octylsulfanylbutoxy)anthracene
CID 139902066
2-tert-butyl-9,10-dioctoxyanthracene
CID 139930300
2-tert-butyl-9,10-di(heptadecoxy)anthracene
CID 139930060
2-tert-butyl-9,10-dioctadecoxyanthracene
CID 139930365
4-(2,2-dimethylpropoxy)butylsulfanylbenzene
CID 164788851
9,10-bis(6-ethylsulfanylhexoxy)anthracene
CID 139902059
2-[4-[3-ethyl-10-[4-(2-hydroxyethylsulfanyl)butoxy]anthracen-9-yl]oxybutylsulfanyl]ethanol
CID 139902109
4-(4-phenylsulfanylbutoxy)aniline
CID 82097952
nickel;octylsulfanylbenzene
CID 157277722
1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene
CID 12781251
4-(4-tert-butylphenyl)sulfanylbutyl-trimethylstannane
CID 12901380
2-methyl-N-(3-phenylsulfanylpropyl)propan-2-amine
CID 61385906

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9,10-bis(4-phenylsulfanylbutoxy)anthracene?
The IUPAC name of 2-tert-butyl-9,10-bis(4-phenylsulfanylbutoxy)anthracene (CID 139902009) is 2-tert-butyl-9,10-bis(4-phenylsulfanylbutoxy)anthracene.
What is the SMILES notation for 2-tert-butyl-9,10-bis(4-phenylsulfanylbutoxy)anthracene?
The canonical SMILES for 2-tert-butyl-9,10-bis(4-phenylsulfanylbutoxy)anthracene is CC(C)(C)c1ccc2c(OCCCCSc3ccccc3)c3ccccc3c(OCCCCSc3ccccc3)c2c1.
What is the InChIKey of 2-tert-butyl-9,10-bis(4-phenylsulfanylbutoxy)anthracene?
The InChIKey is QWRMVPYIMFSBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42O2S2/c1-38(2,3)29-22-23-34-35(28-29)37(40-25-13-15-27-42-31-18-8-5-9-19-31)33-21-11-10-20-32(33)36(34)39-24-12-14-26-41-30-16-6-4-7-17-30/h4-11,16-23,28H,12-15,24-27H2,1-3H3.
What are the key properties of 2-tert-butyl-9,10-bis(4-phenylsulfanylbutoxy)anthracene?
2-tert-butyl-9,10-bis(4-phenylsulfanylbutoxy)anthracene has a molecular weight of 594.89 g/mol, XLogP of 11.19, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-9,10-bis(4-phenylsulfanylbutoxy)anthracene is sourced from PubChem (CID 139902009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).