benzene;bis(propan-2-ol);bis(pyren-1-ol)

C44H42O4 — CID 158038310

IUPACbenzene;bis(propan-2-ol);bis(pyren-1-ol)
SMILESCC(C)O.CC(C)O.Oc1ccc2ccc3cccc4ccc1c2c34.Oc1ccc2ccc3cccc4ccc1c2c34.c1ccccc1
InChIInChI=1S/2C16H10O.C6H6.2C3H8O/c2*17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;1-2-4-6-5-3-1;2*1-3(2)4/h2*1-9,17H;1-6H;2*3-4H,1-2H3
InChIKeyFIAQVFXQHDFYCR-UHFFFAOYSA-N
MW634.82 g/mol
LogP11.04
Rot. Bonds

About benzene;bis(propan-2-ol);bis(pyren-1-ol)

benzene;bis(propan-2-ol);bis(pyren-1-ol) (PubChem CID 158038310) has the molecular formula C44H42O4 and a molecular weight of 634.82 g/mol. Its IUPAC name is benzene;bis(propan-2-ol);bis(pyren-1-ol).

Molecular Properties

Compound Namebenzene;bis(propan-2-ol);bis(pyren-1-ol)
PubChem CID158038310
Molecular FormulaC44H42O4
Molecular Weight634.82 g/mol
Exact Mass634.31
IUPAC Namebenzene;bis(propan-2-ol);bis(pyren-1-ol)
SMILESCC(C)O.CC(C)O.Oc1ccc2ccc3cccc4ccc1c2c34.Oc1ccc2ccc3cccc4ccc1c2c34.c1ccccc1
InChIInChI=1S/2C16H10O.C6H6.2C3H8O/c2*17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;1-2-4-6-5-3-1;2*1-3(2)4/h2*1-9,17H;1-6H;2*3-4H,1-2H3
InChIKeyFIAQVFXQHDFYCR-UHFFFAOYSA-N
XLogP11.04
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 511.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

perylene-1,10-diol
CID 139257662
6-methylpyren-1-ol
CID 59779494
acetaldehyde;methoxymethane;1-methoxypyrene;pyren-1-ol
CID 162172917
benzene;coronene;ethane;tris(2-methylpropane);naphthalene;propan-2-ol
CID 161492074
5-ethenyl-4-methylphenanthren-1-ol
CID 134322524
benzene;dodecakis(butan-2-ol);coronene;ethane;pyrene
CID 161395674
ethane;naphthalen-1-ol;propane;pyren-4-ol
CID 158872339
6-[hydroxy(naphthalen-2-yl)methyl]pyren-1-ol
CID 118511015
tris(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol);hexakis(propan-2-ol);titanium
CID 134903058
3-pyren-1-ylbutan-2-one
CID 129287617
bis(1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol);bis(propan-2-ol);titanium;hydrate
CID 11764266
1-(pyren-1-ylmethoxy)propan-2-ol
CID 174567671

Frequently Asked Questions

What is the IUPAC name of benzene;bis(propan-2-ol);bis(pyren-1-ol)?
The IUPAC name of benzene;bis(propan-2-ol);bis(pyren-1-ol) (CID 158038310) is benzene;bis(propan-2-ol);bis(pyren-1-ol).
What is the SMILES notation for benzene;bis(propan-2-ol);bis(pyren-1-ol)?
The canonical SMILES for benzene;bis(propan-2-ol);bis(pyren-1-ol) is CC(C)O.CC(C)O.Oc1ccc2ccc3cccc4ccc1c2c34.Oc1ccc2ccc3cccc4ccc1c2c34.c1ccccc1.
What is the InChIKey of benzene;bis(propan-2-ol);bis(pyren-1-ol)?
The InChIKey is FIAQVFXQHDFYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H10O.C6H6.2C3H8O/c2*17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11;1-2-4-6-5-3-1;2*1-3(2)4/h2*1-9,17H;1-6H;2*3-4H,1-2H3.
What are the key properties of benzene;bis(propan-2-ol);bis(pyren-1-ol)?
benzene;bis(propan-2-ol);bis(pyren-1-ol) has a molecular weight of 634.82 g/mol, XLogP of 11.04, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(propan-2-ol);bis(pyren-1-ol) is sourced from PubChem (CID 158038310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).