pyren-1-ylmethanol

C34H24O2 — CID 139051654

IUPACpyren-1-ylmethanol
SMILESOCc1ccc2ccc3cccc4ccc1c2c34.OCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/2C17H12O/c2*18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h2*1-9,18H,10H2
InChIKeyJDKJOVNOEHFAQN-UHFFFAOYSA-N
MW464.56 g/mol
LogP8.15
Rot. Bonds2

About pyren-1-ylmethanol

pyren-1-ylmethanol (PubChem CID 139051654) has the molecular formula C34H24O2 and a molecular weight of 464.56 g/mol. Its IUPAC name is pyren-1-ylmethanol.

Molecular Properties

Compound Namepyren-1-ylmethanol
PubChem CID139051654
Molecular FormulaC34H24O2
Molecular Weight464.56 g/mol
Exact Mass464.18
IUPAC Namepyren-1-ylmethanol
SMILESOCc1ccc2ccc3cccc4ccc1c2c34.OCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/2C17H12O/c2*18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h2*1-9,18H,10H2
InChIKeyJDKJOVNOEHFAQN-UHFFFAOYSA-N
XLogP8.15
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Naphthalenemethanol
CID 20908
9-Anthracenemethanol
CID 73848
1-Pyrenemethanol
CID 104977
2-Naphthalenemethanol
CID 74128
Benzo(a)pyrene-7,8-dihydrodiol
CID 25892
12-Methylbenz(a)anthracene-7-methanol
CID 11285
Benzo(a)pyrene-6-methanol
CID 30544
7-Hydroxy-7,8,9,10-tetrahydrobenzo(a)pyrene
CID 97714
1-(1-Pyrenyl)ethanol
CID 119118
2-Pyrenemethanol
CID 146932
3-(5'-{2-[3,4-Bis(Hydroxymethyl)phenyl]ethyl}-2'-Methyl-2-Propylbiphenyl-4-Yl)pentan-3-Ol
CID 9847095
1-Sulfooxymethylpyrene
CID 131320

Frequently Asked Questions

What is the IUPAC name of pyren-1-ylmethanol?
The IUPAC name of pyren-1-ylmethanol (CID 139051654) is pyren-1-ylmethanol.
What is the SMILES notation for pyren-1-ylmethanol?
The canonical SMILES for pyren-1-ylmethanol is OCc1ccc2ccc3cccc4ccc1c2c34.OCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of pyren-1-ylmethanol?
The InChIKey is JDKJOVNOEHFAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12O/c2*18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h2*1-9,18H,10H2.
What are the key properties of pyren-1-ylmethanol?
pyren-1-ylmethanol has a molecular weight of 464.56 g/mol, XLogP of 8.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyren-1-ylmethanol is sourced from PubChem (CID 139051654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).