2-methylpropyl perylen-3-ylmethyl carbonate;perylen-3-ylmethanol

C47H36O4 — CID 167564954

IUPAC2-methylpropyl perylen-3-ylmethyl carbonate;perylen-3-ylmethanol
SMILESCC(C)COC(=O)OCc1ccc2c3cccc4cccc(c5cccc1c52)c43.OCc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C26H22O3.C21H14O/c1-16(2)14-28-26(27)29-15-18-12-13-23-21-10-4-7-17-6-3-9-20(24(17)21)22-11-5-8-19(18)25(22)23;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/h3-13,16H,14-15H2,1-2H3;1-11,22H,12H2
InChIKeyFDORIQVDBWGZDD-UHFFFAOYSA-N
MW664.80 g/mol
LogP12.28
Rot. Bonds5

About 2-methylpropyl perylen-3-ylmethyl carbonate;perylen-3-ylmethanol

2-methylpropyl perylen-3-ylmethyl carbonate;perylen-3-ylmethanol (PubChem CID 167564954) has the molecular formula C47H36O4 and a molecular weight of 664.80 g/mol. Its IUPAC name is 2-methylpropyl perylen-3-ylmethyl carbonate;perylen-3-ylmethanol.

Molecular Properties

Compound Name2-methylpropyl perylen-3-ylmethyl carbonate;perylen-3-ylmethanol
PubChem CID167564954
Molecular FormulaC47H36O4
Molecular Weight664.80 g/mol
Exact Mass664.26
IUPAC Name2-methylpropyl perylen-3-ylmethyl carbonate;perylen-3-ylmethanol
SMILESCC(C)COC(=O)OCc1ccc2c3cccc4cccc(c5cccc1c52)c43.OCc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C26H22O3.C21H14O/c1-16(2)14-28-26(27)29-15-18-12-13-23-21-10-4-7-17-6-3-9-20(24(17)21)22-11-5-8-19(18)25(22)23;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/h3-13,16H,14-15H2,1-2H3;1-11,22H,12H2
InChIKeyFDORIQVDBWGZDD-UHFFFAOYSA-N
XLogP12.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.80
LogP ≤ 512.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

perylen-3-ylmethanol;perylen-3-ylmethyl benzoate
CID 167668405
3-perylen-3-ylpropanamide
CID 149172575
pyren-1-ylmethyl propanoate
CID 101198857
1-[[2-methyl-3-(pyren-1-ylmethoxy)propoxy]methyl]pyrene
CID 102109995
[1,5-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate
CID 135239802
1-(pyren-1-ylmethoxy)propan-2-ol
CID 174567671
[(2S,3S)-4-hydroxy-3-(3-perylen-3-ylpropanoylamino)butan-2-yl] dihydrogen phosphate
CID 102523285
(2S)-2-(naphthalen-1-ylmethoxy)propanoic acid
CID 104876043
phenyl 2-perylen-3-ylacetate
CID 170943266
(3S)-2-methyl-2-(perylen-3-ylmethylamino)butane-1,3-diol
CID 88729424
(2R,3S)-2-methyl-2-(perylen-3-ylmethylamino)butane-1,3-diol
CID 57191355
3-(prop-2-ynoxymethyl)perylene
CID 86224956

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl perylen-3-ylmethyl carbonate;perylen-3-ylmethanol?
The IUPAC name of 2-methylpropyl perylen-3-ylmethyl carbonate;perylen-3-ylmethanol (CID 167564954) is 2-methylpropyl perylen-3-ylmethyl carbonate;perylen-3-ylmethanol.
What is the SMILES notation for 2-methylpropyl perylen-3-ylmethyl carbonate;perylen-3-ylmethanol?
The canonical SMILES for 2-methylpropyl perylen-3-ylmethyl carbonate;perylen-3-ylmethanol is CC(C)COC(=O)OCc1ccc2c3cccc4cccc(c5cccc1c52)c43.OCc1ccc2c3cccc4cccc(c5cccc1c52)c43.
What is the InChIKey of 2-methylpropyl perylen-3-ylmethyl carbonate;perylen-3-ylmethanol?
The InChIKey is FDORIQVDBWGZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O3.C21H14O/c1-16(2)14-28-26(27)29-15-18-12-13-23-21-10-4-7-17-6-3-9-20(24(17)21)22-11-5-8-19(18)25(22)23;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/h3-13,16H,14-15H2,1-2H3;1-11,22H,12H2.
What are the key properties of 2-methylpropyl perylen-3-ylmethyl carbonate;perylen-3-ylmethanol?
2-methylpropyl perylen-3-ylmethyl carbonate;perylen-3-ylmethanol has a molecular weight of 664.80 g/mol, XLogP of 12.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl perylen-3-ylmethyl carbonate;perylen-3-ylmethanol is sourced from PubChem (CID 167564954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).