bis(tert-butylbenzene);cumene;phenol

C56H70O3 — CID 161465137

IUPACbis(tert-butylbenzene);cumene;phenol
SMILESCC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/2C10H14.2C9H12.3C6H6O/c2*1-10(2,3)9-7-5-4-6-8-9;2*1-8(2)9-6-4-3-5-7-9;3*7-6-4-2-1-3-5-6/h2*4-8H,1-3H3;2*3-8H,1-2H3;3*1-5,7H
InChIKeyWCICWMZYFJMEJT-UHFFFAOYSA-N
MW791.17 g/mol
LogP15.76
Rot. Bonds2

About bis(tert-butylbenzene);cumene;phenol

bis(tert-butylbenzene);cumene;phenol (PubChem CID 161465137) has the molecular formula C56H70O3 and a molecular weight of 791.17 g/mol. Its IUPAC name is bis(tert-butylbenzene);cumene;phenol.

Molecular Properties

Compound Namebis(tert-butylbenzene);cumene;phenol
PubChem CID161465137
Molecular FormulaC56H70O3
Molecular Weight791.17 g/mol
Exact Mass790.53
IUPAC Namebis(tert-butylbenzene);cumene;phenol
SMILESCC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/2C10H14.2C9H12.3C6H6O/c2*1-10(2,3)9-7-5-4-6-8-9;2*1-8(2)9-6-4-3-5-7-9;3*7-6-4-2-1-3-5-6/h2*4-8H,1-3H3;2*3-8H,1-2H3;3*1-5,7H
InChIKeyWCICWMZYFJMEJT-UHFFFAOYSA-N
XLogP15.76
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.17
LogP ≤ 515.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

cumene;hydrogen peroxide
CID 21225480
benzene;cumene
CID 157215889
cumene
CID 161227923
propan-2-ylcyclodecapentaene
CID 123508933
ethane;phenol;1-phenyl-4-propan-2-ylbenzene
CID 159836751
CID 174377533
CID 174377533
chloromethane;cumene;ethane
CID 160847695
cumene;zinc
CID 159490121
cumene;2-methylpropane
CID 90828344
cumene;ethane
CID 54306132
benzene;cumene;hydron;2-hydroperoxypropan-2-ylbenzene;molecular oxygen;phenol;propan-2-one;prop-1-ene
CID 158279714
cumene;2-hydroperoxypropan-2-ol
CID 175197526

Frequently Asked Questions

What is the IUPAC name of bis(tert-butylbenzene);cumene;phenol?
The IUPAC name of bis(tert-butylbenzene);cumene;phenol (CID 161465137) is bis(tert-butylbenzene);cumene;phenol.
What is the SMILES notation for bis(tert-butylbenzene);cumene;phenol?
The canonical SMILES for bis(tert-butylbenzene);cumene;phenol is CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of bis(tert-butylbenzene);cumene;phenol?
The InChIKey is WCICWMZYFJMEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14.2C9H12.3C6H6O/c2*1-10(2,3)9-7-5-4-6-8-9;2*1-8(2)9-6-4-3-5-7-9;3*7-6-4-2-1-3-5-6/h2*4-8H,1-3H3;2*3-8H,1-2H3;3*1-5,7H.
What are the key properties of bis(tert-butylbenzene);cumene;phenol?
bis(tert-butylbenzene);cumene;phenol has a molecular weight of 791.17 g/mol, XLogP of 15.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butylbenzene);cumene;phenol is sourced from PubChem (CID 161465137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).