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

C42H66O2S2 — CID 139902066

IUPAC2-tert-butyl-9,10-bis(4-octylsulfanylbutoxy)anthracene
SMILESCCCCCCCCSCCCCOc1c2ccccc2c(OCCCCSCCCCCCCC)c2cc(C(C)(C)C)ccc12
InChIInChI=1S/C42H66O2S2/c1-6-8-10-12-14-20-30-45-32-22-18-28-43-40-36-24-16-17-25-37(36)41(39-34-35(42(3,4)5)26-27-38(39)40)44-29-19-23-33-46-31-21-15-13-11-9-7-2/h16-17,24-27,34H,6-15,18-23,28-33H2,1-5H3
InChIKeyMCWVRKPOFGJHOJ-UHFFFAOYSA-N
MW667.12 g/mol
LogP13.80
Rot. Bonds26

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

2-tert-butyl-9,10-bis(4-octylsulfanylbutoxy)anthracene (PubChem CID 139902066) has the molecular formula C42H66O2S2 and a molecular weight of 667.12 g/mol. Its IUPAC name is 2-tert-butyl-9,10-bis(4-octylsulfanylbutoxy)anthracene.

Molecular Properties

Compound Name2-tert-butyl-9,10-bis(4-octylsulfanylbutoxy)anthracene
PubChem CID139902066
Molecular FormulaC42H66O2S2
Molecular Weight667.12 g/mol
Exact Mass666.45
IUPAC Name2-tert-butyl-9,10-bis(4-octylsulfanylbutoxy)anthracene
SMILESCCCCCCCCSCCCCOc1c2ccccc2c(OCCCCSCCCCCCCC)c2cc(C(C)(C)C)ccc12
InChIInChI=1S/C42H66O2S2/c1-6-8-10-12-14-20-30-45-32-22-18-28-43-40-36-24-16-17-25-37(36)41(39-34-35(42(3,4)5)26-27-38(39)40)44-29-19-23-33-46-31-21-15-13-11-9-7-2/h16-17,24-27,34H,6-15,18-23,28-33H2,1-5H3
InChIKeyMCWVRKPOFGJHOJ-UHFFFAOYSA-N
XLogP13.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.12
LogP ≤ 513.80
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-di(heptadecoxy)anthracene
CID 139930060
2-tert-butyl-9,10-dioctadecoxyanthracene
CID 139930365
2-tert-butyl-9,10-dioctoxyanthracene
CID 139930300
9,10-bis(3-hexylsulfanylpropoxy)anthracene
CID 139901998
2-tert-butyl-9,10-bis(4-phenylsulfanylbutoxy)anthracene
CID 139902009
9,10-dioctoxyanthracene
CID 21304201
9,10-bis(6-ethylsulfanylhexoxy)anthracene
CID 139902059
9,10-dihexadecoxy-2-methylanthracene
CID 139930329
2,3-dimethyl-9,10-di(nonoxy)anthracene
CID 175900449
2-chloro-9,10-di(tetradecoxy)anthracene
CID 139930208
2-chloro-9,10-dioctoxyanthracene
CID 135239618
2-chloro-9,10-diheptoxyanthracene
CID 135239688

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9,10-bis(4-octylsulfanylbutoxy)anthracene?
The IUPAC name of 2-tert-butyl-9,10-bis(4-octylsulfanylbutoxy)anthracene (CID 139902066) is 2-tert-butyl-9,10-bis(4-octylsulfanylbutoxy)anthracene.
What is the SMILES notation for 2-tert-butyl-9,10-bis(4-octylsulfanylbutoxy)anthracene?
The canonical SMILES for 2-tert-butyl-9,10-bis(4-octylsulfanylbutoxy)anthracene is CCCCCCCCSCCCCOc1c2ccccc2c(OCCCCSCCCCCCCC)c2cc(C(C)(C)C)ccc12.
What is the InChIKey of 2-tert-butyl-9,10-bis(4-octylsulfanylbutoxy)anthracene?
The InChIKey is MCWVRKPOFGJHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66O2S2/c1-6-8-10-12-14-20-30-45-32-22-18-28-43-40-36-24-16-17-25-37(36)41(39-34-35(42(3,4)5)26-27-38(39)40)44-29-19-23-33-46-31-21-15-13-11-9-7-2/h16-17,24-27,34H,6-15,18-23,28-33H2,1-5H3.
What are the key properties of 2-tert-butyl-9,10-bis(4-octylsulfanylbutoxy)anthracene?
2-tert-butyl-9,10-bis(4-octylsulfanylbutoxy)anthracene has a molecular weight of 667.12 g/mol, XLogP of 13.80, 26 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-octylsulfanylbutoxy)anthracene is sourced from PubChem (CID 139902066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).