1-(anthracen-2-yldisulfanyl)anthracene

C28H18S2 — CID 175353720

IUPAC1-(anthracen-2-yldisulfanyl)anthracene
SMILESc1ccc2cc3cc(SSc4cccc5cc6ccccc6cc45)ccc3cc2c1
InChIInChI=1S/C28H18S2/c1-2-8-21-16-25-17-26(13-12-23(25)14-19(21)6-1)29-30-28-11-5-10-24-15-20-7-3-4-9-22(20)18-27(24)28/h1-18H
InChIKeyRMEOTCGGIITPEK-UHFFFAOYSA-N
MW418.59 g/mol
LogP9.10
Rot. Bonds3

About 1-(anthracen-2-yldisulfanyl)anthracene

1-(anthracen-2-yldisulfanyl)anthracene (PubChem CID 175353720) has the molecular formula C28H18S2 and a molecular weight of 418.59 g/mol. Its IUPAC name is 1-(anthracen-2-yldisulfanyl)anthracene.

Molecular Properties

Compound Name1-(anthracen-2-yldisulfanyl)anthracene
PubChem CID175353720
Molecular FormulaC28H18S2
Molecular Weight418.59 g/mol
Exact Mass418.08
IUPAC Name1-(anthracen-2-yldisulfanyl)anthracene
SMILESc1ccc2cc3cc(SSc4cccc5cc6ccccc6cc45)ccc3cc2c1
InChIInChI=1S/C28H18S2/c1-2-8-21-16-25-17-26(13-12-23(25)14-19(21)6-1)29-30-28-11-5-10-24-15-20-7-3-4-9-22(20)18-27(24)28/h1-18H
InChIKeyRMEOTCGGIITPEK-UHFFFAOYSA-N
XLogP9.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.59
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxysulfanylanthracene
CID 90092868
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
pentacene-1-thiol
CID 86230358
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911
octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaen-10-ol
CID 87638914
4-methylsulfanylbenzo[a]anthracene
CID 134198751
anthracen-1-ylsulfanium
CID 23128637
heptacen-1-ol
CID 150633624
dodecacyclo[24.24.0.03,24.05,22.07,20.09,18.011,16.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaene
CID 54171203
tris(naphtho[1,2-b]phenanthrene);bis(pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene)
CID 160566024
dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene
CID 140743025
3-anthracen-1-ylsulfanylpropan-1-ol
CID 175024466

Frequently Asked Questions

What is the IUPAC name of 1-(anthracen-2-yldisulfanyl)anthracene?
The IUPAC name of 1-(anthracen-2-yldisulfanyl)anthracene (CID 175353720) is 1-(anthracen-2-yldisulfanyl)anthracene.
What is the SMILES notation for 1-(anthracen-2-yldisulfanyl)anthracene?
The canonical SMILES for 1-(anthracen-2-yldisulfanyl)anthracene is c1ccc2cc3cc(SSc4cccc5cc6ccccc6cc45)ccc3cc2c1.
What is the InChIKey of 1-(anthracen-2-yldisulfanyl)anthracene?
The InChIKey is RMEOTCGGIITPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18S2/c1-2-8-21-16-25-17-26(13-12-23(25)14-19(21)6-1)29-30-28-11-5-10-24-15-20-7-3-4-9-22(20)18-27(24)28/h1-18H.
What are the key properties of 1-(anthracen-2-yldisulfanyl)anthracene?
1-(anthracen-2-yldisulfanyl)anthracene has a molecular weight of 418.59 g/mol, XLogP of 9.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(anthracen-2-yldisulfanyl)anthracene is sourced from PubChem (CID 175353720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).