2-[4-chrysen-6-yl-6-(2-ethylhexoxy)pyrimidin-2-yl]phenol

C36H34N2O2 — CID 164768873

IUPAC2-[4-chrysen-6-yl-6-(2-ethylhexoxy)pyrimidin-2-yl]phenol
SMILESCCCCC(CC)COc1cc(-c2cc3c4ccccc4ccc3c3ccccc23)nc(-c2ccccc2O)n1
InChIInChI=1S/C36H34N2O2/c1-3-5-12-24(4-2)23-40-35-22-33(37-36(38-35)30-17-10-11-18-34(30)39)32-21-31-26-14-7-6-13-25(26)19-20-29(31)27-15-8-9-16-28(27)32/h6-11,13-22,24,39H,3-5,12,23H2,1-2H3
InChIKeyQWIIJPCBZVUMDA-UHFFFAOYSA-N
MW526.68 g/mol
LogP9.57
Rot. Bonds9

About 2-[4-chrysen-6-yl-6-(2-ethylhexoxy)pyrimidin-2-yl]phenol

2-[4-chrysen-6-yl-6-(2-ethylhexoxy)pyrimidin-2-yl]phenol (PubChem CID 164768873) has the molecular formula C36H34N2O2 and a molecular weight of 526.68 g/mol. Its IUPAC name is 2-[4-chrysen-6-yl-6-(2-ethylhexoxy)pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name2-[4-chrysen-6-yl-6-(2-ethylhexoxy)pyrimidin-2-yl]phenol
PubChem CID164768873
Molecular FormulaC36H34N2O2
Molecular Weight526.68 g/mol
Exact Mass526.26
IUPAC Name2-[4-chrysen-6-yl-6-(2-ethylhexoxy)pyrimidin-2-yl]phenol
SMILESCCCCC(CC)COc1cc(-c2cc3c4ccccc4ccc3c3ccccc23)nc(-c2ccccc2O)n1
InChIInChI=1S/C36H34N2O2/c1-3-5-12-24(4-2)23-40-35-22-33(37-36(38-35)30-17-10-11-18-34(30)39)32-21-31-26-14-7-6-13-25(26)19-20-29(31)27-15-8-9-16-28(27)32/h6-11,13-22,24,39H,3-5,12,23H2,1-2H3
InChIKeyQWIIJPCBZVUMDA-UHFFFAOYSA-N
XLogP9.57
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-ethylhexoxy)-6-naphtho[2,1-b][1]benzofuran-9-ylpyrimidin-2-yl]phenol
CID 164768656
5-ethoxy-2-[4-(2-ethylhexoxy)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol
CID 164768338
2-[4-chrysen-6-yl-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenol;5-(2-ethylhexoxy)-2-[4-(2-ethylhexylsulfanyl)-6-pyren-1-yl-1,3,5-triazin-2-yl]phenol;2-(4-hexylsulfanyl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)phenol;2-(4-hexylsulfanyl-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol
CID 165036271
2-(4-chrysen-6-yl-6-cyclopentyloxypyrimidin-2-yl)phenol
CID 164768553
2-[4-anthracen-2-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;2-[4-chrysen-6-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]-5-ethoxyphenol;5-ethoxy-2-(4-ethoxy-6-pyren-1-yl-1,3,5-triazin-2-yl)phenol
CID 165071742
2-[4-(2-ethylhexoxy)-6-naphtho[2,3-b][1]benzofuran-2-yl-1,3,5-triazin-2-yl]phenol
CID 164768879
2-(4-anthracen-2-yl-6-propoxypyrimidin-2-yl)phenol;2-(4-anthracen-9-yl-6-propoxypyrimidin-2-yl)phenol;2-(4-chrysen-6-yl-6-propoxypyrimidin-2-yl)phenol;2-(4-phenanthren-9-yl-6-propoxypyrimidin-2-yl)phenol;2-(4-propoxy-6-pyren-1-ylpyrimidin-2-yl)phenol
CID 164954890
4-[4-anthracen-9-yl-6-(2-ethylhexoxy)-1,3,5-triazin-2-yl]benzene-1,3-diol
CID 164768801
2-[4,6-bis(4-hexoxynaphthalen-1-yl)-1,3,5-triazin-2-yl]-5-hexoxyphenol;2-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)-5-(2-ethylhexoxy)phenol;2-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)-5-hexoxyphenol
CID 159852264
5-dodecoxy-2-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenol;5-dodecoxy-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol;5-(2-ethylhexoxy)-2-(6-phenyl-2-pyren-1-ylpyrimidin-4-yl)phenol
CID 165109043
2-[4-(9,10-dihydrochrysen-6-yl)-6-(2-ethylhexylsulfanyl)-1,3,5-triazin-2-yl]-5-(2-ethylhexoxy)phenol
CID 164768586
2-[4-(2-ethylhexoxy)-6-naphtho[2,1-b][1]benzofuran-5-yl-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexoxy)-6-naphtho[2,1-b][1]benzofuran-9-yl-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexoxy)-6-naphtho[2,3-b][1]benzofuran-3-yl-1,3,5-triazin-2-yl]phenol;2-[4-(2-ethylhexoxy)-6-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)-1,3,5-triazin-2-yl]phenol
CID 165048433

Frequently Asked Questions

What is the IUPAC name of 2-[4-chrysen-6-yl-6-(2-ethylhexoxy)pyrimidin-2-yl]phenol?
The IUPAC name of 2-[4-chrysen-6-yl-6-(2-ethylhexoxy)pyrimidin-2-yl]phenol (CID 164768873) is 2-[4-chrysen-6-yl-6-(2-ethylhexoxy)pyrimidin-2-yl]phenol.
What is the SMILES notation for 2-[4-chrysen-6-yl-6-(2-ethylhexoxy)pyrimidin-2-yl]phenol?
The canonical SMILES for 2-[4-chrysen-6-yl-6-(2-ethylhexoxy)pyrimidin-2-yl]phenol is CCCCC(CC)COc1cc(-c2cc3c4ccccc4ccc3c3ccccc23)nc(-c2ccccc2O)n1.
What is the InChIKey of 2-[4-chrysen-6-yl-6-(2-ethylhexoxy)pyrimidin-2-yl]phenol?
The InChIKey is QWIIJPCBZVUMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O2/c1-3-5-12-24(4-2)23-40-35-22-33(37-36(38-35)30-17-10-11-18-34(30)39)32-21-31-26-14-7-6-13-25(26)19-20-29(31)27-15-8-9-16-28(27)32/h6-11,13-22,24,39H,3-5,12,23H2,1-2H3.
What are the key properties of 2-[4-chrysen-6-yl-6-(2-ethylhexoxy)pyrimidin-2-yl]phenol?
2-[4-chrysen-6-yl-6-(2-ethylhexoxy)pyrimidin-2-yl]phenol has a molecular weight of 526.68 g/mol, XLogP of 9.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chrysen-6-yl-6-(2-ethylhexoxy)pyrimidin-2-yl]phenol is sourced from PubChem (CID 164768873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).