perylen-3-ylmethanol;perylen-3-ylmethyl benzoate

C49H32O3 — CID 167668405

IUPACperylen-3-ylmethanol;perylen-3-ylmethyl benzoate
SMILESO=C(OCc1ccc2c3cccc4cccc(c5cccc1c52)c43)c1ccccc1.OCc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C28H18O2.C21H14O/c29-28(19-7-2-1-3-8-19)30-17-20-15-16-25-23-13-5-10-18-9-4-12-22(26(18)23)24-14-6-11-21(20)27(24)25;22-12-14-10-11-19-17-8-2-5-13-4-1-7-16(20(13)17)18-9-3-6-15(14)21(18)19/h1-16H,17H2;1-11,22H,12H2
InChIKeySYYOBVQOXAMDRZ-UHFFFAOYSA-N
MW668.79 g/mol
LogP12.32
Rot. Bonds4

About perylen-3-ylmethanol;perylen-3-ylmethyl benzoate

perylen-3-ylmethanol;perylen-3-ylmethyl benzoate (PubChem CID 167668405) has the molecular formula C49H32O3 and a molecular weight of 668.79 g/mol. Its IUPAC name is perylen-3-ylmethanol;perylen-3-ylmethyl benzoate.

Molecular Properties

Compound Nameperylen-3-ylmethanol;perylen-3-ylmethyl benzoate
PubChem CID167668405
Molecular FormulaC49H32O3
Molecular Weight668.79 g/mol
Exact Mass668.24
IUPAC Nameperylen-3-ylmethanol;perylen-3-ylmethyl benzoate
SMILESO=C(OCc1ccc2c3cccc4cccc(c5cccc1c52)c43)c1ccccc1.OCc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C28H18O2.C21H14O/c29-28(19-7-2-1-3-8-19)30-17-20-15-16-25-23-13-5-10-18-9-4-12-22(26(18)23)24-14-6-11-21(20)27(24)25;22-12-14-10-11-19-17-8-2-5-13-4-1-7-16(20(13)17)18-9-3-6-15(14)21(18)19/h1-16H,17H2;1-11,22H,12H2
InChIKeySYYOBVQOXAMDRZ-UHFFFAOYSA-N
XLogP12.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.79
LogP ≤ 512.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-methylpropyl perylen-3-ylmethyl carbonate;perylen-3-ylmethanol
CID 167564954
3-perylen-3-ylpropanamide
CID 149172575
phenyl 2-perylen-3-ylacetate
CID 170943266
carbamic acid;naphthalen-1-ylmethanol
CID 71402043
carbamic acid;perylene
CID 22363514
pyren-1-ylmethyl propanoate
CID 101198857
(2-oxo-2-pyren-1-ylethyl) benzoate
CID 102263605
benzyl benzoate
CID 2345
13-perylen-3-yltridecanoic acid
CID 71347967
tris(pyren-1-ylmethyl) 5,17,29-trichloro-2,8,14,20,26,32-hexaoxa-4,6,16,18,28,30,38,40,42-nonazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene-11,23,35-tricarboxylate
CID 16741584
3-(prop-2-ynoxymethyl)perylene
CID 86224956
azane;(2,3,4-trimethylphenyl)methyl benzoate
CID 67826555

Frequently Asked Questions

What is the IUPAC name of perylen-3-ylmethanol;perylen-3-ylmethyl benzoate?
The IUPAC name of perylen-3-ylmethanol;perylen-3-ylmethyl benzoate (CID 167668405) is perylen-3-ylmethanol;perylen-3-ylmethyl benzoate.
What is the SMILES notation for perylen-3-ylmethanol;perylen-3-ylmethyl benzoate?
The canonical SMILES for perylen-3-ylmethanol;perylen-3-ylmethyl benzoate is O=C(OCc1ccc2c3cccc4cccc(c5cccc1c52)c43)c1ccccc1.OCc1ccc2c3cccc4cccc(c5cccc1c52)c43.
What is the InChIKey of perylen-3-ylmethanol;perylen-3-ylmethyl benzoate?
The InChIKey is SYYOBVQOXAMDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O2.C21H14O/c29-28(19-7-2-1-3-8-19)30-17-20-15-16-25-23-13-5-10-18-9-4-12-22(26(18)23)24-14-6-11-21(20)27(24)25;22-12-14-10-11-19-17-8-2-5-13-4-1-7-16(20(13)17)18-9-3-6-15(14)21(18)19/h1-16H,17H2;1-11,22H,12H2.
What are the key properties of perylen-3-ylmethanol;perylen-3-ylmethyl benzoate?
perylen-3-ylmethanol;perylen-3-ylmethyl benzoate has a molecular weight of 668.79 g/mol, XLogP of 12.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for perylen-3-ylmethanol;perylen-3-ylmethyl benzoate is sourced from PubChem (CID 167668405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).