ethane-1,2-diol;perylene

C22H18O2 — CID 87614452

IUPACethane-1,2-diol;perylene
SMILESOCCO.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C20H12.C2H6O2/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;3-1-2-4/h1-12H;3-4H,1-2H2
InChIKeyVMXZNTQENGJHOC-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.71
Rot. Bonds1

About ethane-1,2-diol;perylene

ethane-1,2-diol;perylene (PubChem CID 87614452) has the molecular formula C22H18O2 and a molecular weight of 314.38 g/mol. Its IUPAC name is ethane-1,2-diol;perylene.

Molecular Properties

Compound Nameethane-1,2-diol;perylene
PubChem CID87614452
Molecular FormulaC22H18O2
Molecular Weight314.38 g/mol
Exact Mass314.13
IUPAC Nameethane-1,2-diol;perylene
SMILESOCCO.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C20H12.C2H6O2/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;3-1-2-4/h1-12H;3-4H,1-2H2
InChIKeyVMXZNTQENGJHOC-UHFFFAOYSA-N
XLogP4.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
butane;perylene
CID 159762170
benzene-1,2-diol;perylene
CID 175494116
carbamic acid;perylene
CID 22363514
acetic acid;perylene
CID 175230474
perylene;phenol
CID 88796717
tridecacyclo[26.12.2.25,8.19,13.129,33.02,24.04,22.06,21.07,18.025,41.038,42.017,44.037,43]hexatetraconta-1(41),2(24),3,5,7,9,11,13(44),14,16,18,20,22,25,27,29,31,33(43),34,36,38(42),39,45-tricosaene
CID 123956616
benzo[e]pyrene
CID 9128
benzo[c]phenanthrene;tris(triphenylene)
CID 157372160
benzene;ethane;methane;naphthalene;perylene;phenanthrene
CID 158942771
1,2,3,4,5,6,7,8-octafluoronaphthalene;perylene
CID 175456398
perylene diisocyanate
CID 21242736

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;perylene?
The IUPAC name of ethane-1,2-diol;perylene (CID 87614452) is ethane-1,2-diol;perylene.
What is the SMILES notation for ethane-1,2-diol;perylene?
The canonical SMILES for ethane-1,2-diol;perylene is OCCO.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.
What is the InChIKey of ethane-1,2-diol;perylene?
The InChIKey is VMXZNTQENGJHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12.C2H6O2/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;3-1-2-4/h1-12H;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;perylene?
ethane-1,2-diol;perylene has a molecular weight of 314.38 g/mol, XLogP of 4.71, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;perylene is sourced from PubChem (CID 87614452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).