[5-(pyrene-2-carbonyloxy)dithian-4-yl] pyrene-2-carboxylate

C38H24O4S2 — CID 101107662

IUPAC[5-(pyrene-2-carbonyloxy)dithian-4-yl] pyrene-2-carboxylate
SMILESO=C(OC1CSSCC1OC(=O)c1cc2ccc3cccc4ccc(c1)c2c34)c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C38H24O4S2/c39-37(29-15-25-11-7-21-3-1-4-22-8-12-26(16-29)35(25)33(21)22)41-31-19-43-44-20-32(31)42-38(40)30-17-27-13-9-23-5-2-6-24-10-14-28(18-30)36(27)34(23)24/h1-18,31-32H,19-20H2
InChIKeyZIJSVBGVZIIEIK-UHFFFAOYSA-N
MW608.74 g/mol
LogP9.63
Rot. Bonds4

About [5-(pyrene-2-carbonyloxy)dithian-4-yl] pyrene-2-carboxylate

[5-(pyrene-2-carbonyloxy)dithian-4-yl] pyrene-2-carboxylate (PubChem CID 101107662) has the molecular formula C38H24O4S2 and a molecular weight of 608.74 g/mol. Its IUPAC name is [5-(pyrene-2-carbonyloxy)dithian-4-yl] pyrene-2-carboxylate.

Molecular Properties

Compound Name[5-(pyrene-2-carbonyloxy)dithian-4-yl] pyrene-2-carboxylate
PubChem CID101107662
Molecular FormulaC38H24O4S2
Molecular Weight608.74 g/mol
Exact Mass608.11
IUPAC Name[5-(pyrene-2-carbonyloxy)dithian-4-yl] pyrene-2-carboxylate
SMILESO=C(OC1CSSCC1OC(=O)c1cc2ccc3cccc4ccc(c1)c2c34)c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C38H24O4S2/c39-37(29-15-25-11-7-21-3-1-4-22-8-12-26(16-29)35(25)33(21)22)41-31-19-43-44-20-32(31)42-38(40)30-17-27-13-9-23-5-2-6-24-10-14-28(18-30)36(27)34(23)24/h1-18,31-32H,19-20H2
InChIKeyZIJSVBGVZIIEIK-UHFFFAOYSA-N
XLogP9.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[3,5-bis(pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaene-5-carbonyl)phenyl]-(5-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)methanone
CID 89083300
[(7R,8R)-7-benzoyloxy-6-fluoro-7,8,9,10-tetrahydrobenzo[a]pyren-8-yl] benzoate
CID 10791916
hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
CID 172997689
(2R)-2-amino-2-pyren-2-ylpropanoic acid
CID 100968377
(4-benzoyloxyoxolan-3-yl) benzoate
CID 123149129
[(1R,2R)-2-(4-bromobenzoyl)oxycyclohexyl] naphthalene-2-carboxylate
CID 101005151
2-(hexadecoxymethoxy)ethyl pyrene-2-carboxylate
CID 122413818
octacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene-2,15-dicarboxylic acid
CID 101396201
ethyl fluoranthene-2-carboxylate
CID 158100580
[(2S,3R)-3-(3,5-dimethylbenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3,5-dimethylbenzoate
CID 158024063
[(3S,4S)-4-aminothiolan-3-yl] benzoate
CID 6545460
[(3S,3aR,6R,6aR)-6-benzoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzoate
CID 90257226

Frequently Asked Questions

What is the IUPAC name of [5-(pyrene-2-carbonyloxy)dithian-4-yl] pyrene-2-carboxylate?
The IUPAC name of [5-(pyrene-2-carbonyloxy)dithian-4-yl] pyrene-2-carboxylate (CID 101107662) is [5-(pyrene-2-carbonyloxy)dithian-4-yl] pyrene-2-carboxylate.
What is the SMILES notation for [5-(pyrene-2-carbonyloxy)dithian-4-yl] pyrene-2-carboxylate?
The canonical SMILES for [5-(pyrene-2-carbonyloxy)dithian-4-yl] pyrene-2-carboxylate is O=C(OC1CSSCC1OC(=O)c1cc2ccc3cccc4ccc(c1)c2c34)c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of [5-(pyrene-2-carbonyloxy)dithian-4-yl] pyrene-2-carboxylate?
The InChIKey is ZIJSVBGVZIIEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24O4S2/c39-37(29-15-25-11-7-21-3-1-4-22-8-12-26(16-29)35(25)33(21)22)41-31-19-43-44-20-32(31)42-38(40)30-17-27-13-9-23-5-2-6-24-10-14-28(18-30)36(27)34(23)24/h1-18,31-32H,19-20H2.
What are the key properties of [5-(pyrene-2-carbonyloxy)dithian-4-yl] pyrene-2-carboxylate?
[5-(pyrene-2-carbonyloxy)dithian-4-yl] pyrene-2-carboxylate has a molecular weight of 608.74 g/mol, XLogP of 9.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(pyrene-2-carbonyloxy)dithian-4-yl] pyrene-2-carboxylate is sourced from PubChem (CID 101107662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).