9-benzylpyren-1-ol

C23H16O — CID 177414953

IUPAC9-benzylpyren-1-ol
SMILESOc1ccc2ccc3cccc4c(Cc5ccccc5)cc1c2c34
InChIInChI=1S/C23H16O/c24-21-12-11-17-10-9-16-7-4-8-19-18(13-15-5-2-1-3-6-15)14-20(21)23(17)22(16)19/h1-12,14,24H,13H2
InChIKeyYDANGBUDNHVUPT-UHFFFAOYSA-N
MW308.38 g/mol
LogP5.88
Rot. Bonds2

About 9-benzylpyren-1-ol

9-benzylpyren-1-ol (PubChem CID 177414953) has the molecular formula C23H16O and a molecular weight of 308.38 g/mol. Its IUPAC name is 9-benzylpyren-1-ol.

Molecular Properties

Compound Name9-benzylpyren-1-ol
PubChem CID177414953
Molecular FormulaC23H16O
Molecular Weight308.38 g/mol
Exact Mass308.12
IUPAC Name9-benzylpyren-1-ol
SMILESOc1ccc2ccc3cccc4c(Cc5ccccc5)cc1c2c34
InChIInChI=1S/C23H16O/c24-21-12-11-17-10-9-16-7-4-8-19-18(13-15-5-2-1-3-6-15)14-20(21)23(17)22(16)19/h1-12,14,24H,13H2
InChIKeyYDANGBUDNHVUPT-UHFFFAOYSA-N
XLogP5.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.38
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-benzylpyren-1-ol
CID 174490060
1-benzyl-6-methylpyrene
CID 143438627
hexahelicen-1-ol
CID 102137730
2-[(4-hydroxyphenyl)methyl]naphthalene-1,8-diol;4-[(4-hydroxyphenyl)methyl]naphthalene-1,8-diol;2,4,6,8-tetrakis[(4-hydroxyphenyl)methyl]naphthalene-1,7-diol;2,4,8-tris[(4-hydroxyphenyl)methyl]naphthalene-1,7-diol
CID 158345266
hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21,23,25-tridecaen-19-ol
CID 126662128
1-benzylnaphthalene;N-methylmethanamine
CID 70612820
4-(4-pyren-4-ylbutyl)benzene-1,2-diol
CID 162654545
4-[(4-hydroxyphenyl)methyl]naphthalene-1,8-diol
CID 129291927
1,5-dibenzylnaphthalene;2,6-dibenzylnaphthalene
CID 123254467
ethane;naphthalen-1-ol;propane;pyren-4-ol
CID 158872339
tetrakis(naphthalen-1-ol);titanium
CID 18400436
naphthalene;naphthalen-1-ol
CID 174561564

Frequently Asked Questions

What is the IUPAC name of 9-benzylpyren-1-ol?
The IUPAC name of 9-benzylpyren-1-ol (CID 177414953) is 9-benzylpyren-1-ol.
What is the SMILES notation for 9-benzylpyren-1-ol?
The canonical SMILES for 9-benzylpyren-1-ol is Oc1ccc2ccc3cccc4c(Cc5ccccc5)cc1c2c34.
What is the InChIKey of 9-benzylpyren-1-ol?
The InChIKey is YDANGBUDNHVUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O/c24-21-12-11-17-10-9-16-7-4-8-19-18(13-15-5-2-1-3-6-15)14-20(21)23(17)22(16)19/h1-12,14,24H,13H2.
What are the key properties of 9-benzylpyren-1-ol?
9-benzylpyren-1-ol has a molecular weight of 308.38 g/mol, XLogP of 5.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzylpyren-1-ol is sourced from PubChem (CID 177414953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).