6-[hydroxy(naphthalen-2-yl)methyl]pyren-1-ol

C27H18O2 — CID 118511015

IUPAC6-[hydroxy(naphthalen-2-yl)methyl]pyren-1-ol
SMILESOc1ccc2ccc3c(C(O)c4ccc5ccccc5c4)ccc4ccc1c2c43
InChIInChI=1S/C27H18O2/c28-24-14-10-18-7-11-21-22(12-8-17-9-13-23(24)26(18)25(17)21)27(29)20-6-5-16-3-1-2-4-19(16)15-20/h1-15,27-29H
InChIKeySPGSBDAAMGZEMS-UHFFFAOYSA-N
MW374.44 g/mol
LogP6.52
Rot. Bonds2

About 6-[hydroxy(naphthalen-2-yl)methyl]pyren-1-ol

6-[hydroxy(naphthalen-2-yl)methyl]pyren-1-ol (PubChem CID 118511015) has the molecular formula C27H18O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 6-[hydroxy(naphthalen-2-yl)methyl]pyren-1-ol.

Molecular Properties

Compound Name6-[hydroxy(naphthalen-2-yl)methyl]pyren-1-ol
PubChem CID118511015
Molecular FormulaC27H18O2
Molecular Weight374.44 g/mol
Exact Mass374.13
IUPAC Name6-[hydroxy(naphthalen-2-yl)methyl]pyren-1-ol
SMILESOc1ccc2ccc3c(C(O)c4ccc5ccccc5c4)ccc4ccc1c2c43
InChIInChI=1S/C27H18O2/c28-24-14-10-18-7-11-21-22(12-8-17-9-13-23(24)26(18)25(17)21)27(29)20-6-5-16-3-1-2-4-19(16)15-20/h1-15,27-29H
InChIKeySPGSBDAAMGZEMS-UHFFFAOYSA-N
XLogP6.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 56.52
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

naphthalen-2-ylmethanediol
CID 22496827
benzene;bis(propan-2-ol);bis(pyren-1-ol)
CID 158038310
6-[1-[4-[1-(6-hydroxypyren-1-yl)prop-2-ynyl]phenyl]prop-2-ynyl]pyren-1-ol
CID 172503543
(2,4-difluorophenyl)-naphthalen-2-ylmethanol
CID 61087912
(4-chloro-2-fluorophenyl)-naphthalen-2-ylmethanol
CID 63081233
(2-methylsulfanylphenyl)-naphthalen-2-ylmethanol
CID 115792773
hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;tris(1-naphthalen-2-ylethanol)
CID 159676539
phenyl(pyren-4-yl)methanol
CID 10733609
(4-bromo-2-fluorophenyl)-naphthalen-2-ylmethanol
CID 63894323
(2-fluoro-4-methylphenyl)-naphthalen-2-ylmethanol
CID 115792718
perylene-1,10-diol
CID 139257662
[7-[hydroxy(phenyl)methyl]coronen-1-yl]-phenylmethanol
CID 118243019

Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy(naphthalen-2-yl)methyl]pyren-1-ol?
The IUPAC name of 6-[hydroxy(naphthalen-2-yl)methyl]pyren-1-ol (CID 118511015) is 6-[hydroxy(naphthalen-2-yl)methyl]pyren-1-ol.
What is the SMILES notation for 6-[hydroxy(naphthalen-2-yl)methyl]pyren-1-ol?
The canonical SMILES for 6-[hydroxy(naphthalen-2-yl)methyl]pyren-1-ol is Oc1ccc2ccc3c(C(O)c4ccc5ccccc5c4)ccc4ccc1c2c43.
What is the InChIKey of 6-[hydroxy(naphthalen-2-yl)methyl]pyren-1-ol?
The InChIKey is SPGSBDAAMGZEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O2/c28-24-14-10-18-7-11-21-22(12-8-17-9-13-23(24)26(18)25(17)21)27(29)20-6-5-16-3-1-2-4-19(16)15-20/h1-15,27-29H.
What are the key properties of 6-[hydroxy(naphthalen-2-yl)methyl]pyren-1-ol?
6-[hydroxy(naphthalen-2-yl)methyl]pyren-1-ol has a molecular weight of 374.44 g/mol, XLogP of 6.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy(naphthalen-2-yl)methyl]pyren-1-ol is sourced from PubChem (CID 118511015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).