bis(benzene-1,3,5-triol);ethane;3-methyl-5-propan-2-ylphenol;bis(1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene);bis(naphthalene-1,5-diol);tris(4-propan-2-ylbenzene-1,2-diol);bis(4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenol)

C149H166F6O25 — CID 160889050

IUPACbis(benzene-1,3,5-triol);ethane;3-methyl-5-propan-2-ylphenol;bis(1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene);bis(naphthalene-1,5-diol);tris(4-propan-2-ylbenzene-1,2-diol);bis(4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenol)
SMILESCC.CC.CC.CC(C)c1ccc(O)c(O)c1.CC(C)c1ccc(O)c(O)c1.CC(C)c1ccc(O)c(O)c1.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1cc(O)cc(C(C)C)c1.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1.Oc1ccc(C(c2ccc(O)cc2)C(c2ccc(O)cc2)c2ccc(O)cc2)cc1.Oc1ccc(C(c2ccc(O)cc2)C(c2ccc(O)cc2)c2ccc(O)cc2)cc1.Oc1cccc2c(O)cccc12.Oc1cccc2c(O)cccc12
InChIInChI=1S/2C26H22O4.2C11H13F3.2C10H8O2.C10H14O.3C9H12O2.2C6H6O3.3C2H6/c2*27-21-9-1-17(2-10-21)25(18-3-11-22(28)12-4-18)26(19-5-13-23(29)14-6-19)20-7-15-24(30)16-8-20;2*1-7(2)9-4-8(3)5-10(6-9)11(12,13)14;2*11-9-5-1-3-7-8(9)4-2-6-10(7)12;1-7(2)9-4-8(3)5-10(11)6-9;3*1-6(2)7-3-4-8(10)9(11)5-7;2*7-4-1-5(8)3-6(9)2-4;3*1-2/h2*1-16,25-30H;2*4-7H,1-3H3;2*1-6,11-12H;4-7,11H,1-3H3;3*3-6,10-11H,1-2H3;2*1-3,7-9H;3*1-2H3
InChIKeySOACSEOXPMKPLN-UHFFFAOYSA-N
MW2470.93 g/mol
LogP37.90
Rot. Bonds16

About bis(benzene-1,3,5-triol);ethane;3-methyl-5-propan-2-ylphenol;bis(1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene);bis(naphthalene-1,5-diol);tris(4-propan-2-ylbenzene-1,2-diol);bis(4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenol)

bis(benzene-1,3,5-triol);ethane;3-methyl-5-propan-2-ylphenol;bis(1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene);bis(naphthalene-1,5-diol);tris(4-propan-2-ylbenzene-1,2-diol);bis(4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenol) (PubChem CID 160889050) has the molecular formula C149H166F6O25 and a molecular weight of 2470.93 g/mol. Its IUPAC name is bis(benzene-1,3,5-triol);ethane;3-methyl-5-propan-2-ylphenol;bis(1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene);bis(naphthalene-1,5-diol);tris(4-propan-2-ylbenzene-1,2-diol);bis(4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenol).

Molecular Properties

Compound Namebis(benzene-1,3,5-triol);ethane;3-methyl-5-propan-2-ylphenol;bis(1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene);bis(naphthalene-1,5-diol);tris(4-propan-2-ylbenzene-1,2-diol);bis(4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenol)
PubChem CID160889050
Molecular FormulaC149H166F6O25
Molecular Weight2470.93 g/mol
Exact Mass2469.16
IUPAC Namebis(benzene-1,3,5-triol);ethane;3-methyl-5-propan-2-ylphenol;bis(1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene);bis(naphthalene-1,5-diol);tris(4-propan-2-ylbenzene-1,2-diol);bis(4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenol)
SMILESCC.CC.CC.CC(C)c1ccc(O)c(O)c1.CC(C)c1ccc(O)c(O)c1.CC(C)c1ccc(O)c(O)c1.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1cc(O)cc(C(C)C)c1.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1.Oc1ccc(C(c2ccc(O)cc2)C(c2ccc(O)cc2)c2ccc(O)cc2)cc1.Oc1ccc(C(c2ccc(O)cc2)C(c2ccc(O)cc2)c2ccc(O)cc2)cc1.Oc1cccc2c(O)cccc12.Oc1cccc2c(O)cccc12
InChIInChI=1S/2C26H22O4.2C11H13F3.2C10H8O2.C10H14O.3C9H12O2.2C6H6O3.3C2H6/c2*27-21-9-1-17(2-10-21)25(18-3-11-22(28)12-4-18)26(19-5-13-23(29)14-6-19)20-7-15-24(30)16-8-20;2*1-7(2)9-4-8(3)5-10(6-9)11(12,13)14;2*11-9-5-1-3-7-8(9)4-2-6-10(7)12;1-7(2)9-4-8(3)5-10(11)6-9;3*1-6(2)7-3-4-8(10)9(11)5-7;2*7-4-1-5(8)3-6(9)2-4;3*1-2/h2*1-16,25-30H;2*4-7H,1-3H3;2*1-6,11-12H;4-7,11H,1-3H3;3*3-6,10-11H,1-2H3;2*1-3,7-9H;3*1-2H3
InChIKeySOACSEOXPMKPLN-UHFFFAOYSA-N
XLogP37.90
TPSA505.75 Ų
H-Bond Donors25
H-Bond Acceptors25
Rotatable Bonds16
Heavy Atoms180
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002470.93
LogP ≤ 537.90
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze bis(benzene-1,3,5-triol);ethane;3-methyl-5-propan-2-ylphenol;bis(1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene);bis(naphthalene-1,5-diol);tris(4-propan-2-ylbenzene-1,2-diol);bis(4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenol) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(benzene-1,3,5-triol);ethane;3-methyl-5-propan-2-ylphenol;bis(1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene);bis(naphthalene-1,5-diol);tris(4-propan-2-ylbenzene-1,2-diol);bis(4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenol)?
The IUPAC name of bis(benzene-1,3,5-triol);ethane;3-methyl-5-propan-2-ylphenol;bis(1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene);bis(naphthalene-1,5-diol);tris(4-propan-2-ylbenzene-1,2-diol);bis(4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenol) (CID 160889050) is bis(benzene-1,3,5-triol);ethane;3-methyl-5-propan-2-ylphenol;bis(1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene);bis(naphthalene-1,5-diol);tris(4-propan-2-ylbenzene-1,2-diol);bis(4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenol).
What is the SMILES notation for bis(benzene-1,3,5-triol);ethane;3-methyl-5-propan-2-ylphenol;bis(1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene);bis(naphthalene-1,5-diol);tris(4-propan-2-ylbenzene-1,2-diol);bis(4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenol)?
The canonical SMILES for bis(benzene-1,3,5-triol);ethane;3-methyl-5-propan-2-ylphenol;bis(1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene);bis(naphthalene-1,5-diol);tris(4-propan-2-ylbenzene-1,2-diol);bis(4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenol) is CC.CC.CC.CC(C)c1ccc(O)c(O)c1.CC(C)c1ccc(O)c(O)c1.CC(C)c1ccc(O)c(O)c1.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1cc(O)cc(C(C)C)c1.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1.Oc1ccc(C(c2ccc(O)cc2)C(c2ccc(O)cc2)c2ccc(O)cc2)cc1.Oc1ccc(C(c2ccc(O)cc2)C(c2ccc(O)cc2)c2ccc(O)cc2)cc1.Oc1cccc2c(O)cccc12.Oc1cccc2c(O)cccc12.
What is the InChIKey of bis(benzene-1,3,5-triol);ethane;3-methyl-5-propan-2-ylphenol;bis(1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene);bis(naphthalene-1,5-diol);tris(4-propan-2-ylbenzene-1,2-diol);bis(4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenol)?
The InChIKey is SOACSEOXPMKPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H22O4.2C11H13F3.2C10H8O2.C10H14O.3C9H12O2.2C6H6O3.3C2H6/c2*27-21-9-1-17(2-10-21)25(18-3-11-22(28)12-4-18)26(19-5-13-23(29)14-6-19)20-7-15-24(30)16-8-20;2*1-7(2)9-4-8(3)5-10(6-9)11(12,13)14;2*11-9-5-1-3-7-8(9)4-2-6-10(7)12;1-7(2)9-4-8(3)5-10(11)6-9;3*1-6(2)7-3-4-8(10)9(11)5-7;2*7-4-1-5(8)3-6(9)2-4;3*1-2/h2*1-16,25-30H;2*4-7H,1-3H3;2*1-6,11-12H;4-7,11H,1-3H3;3*3-6,10-11H,1-2H3;2*1-3,7-9H;3*1-2H3.
What are the key properties of bis(benzene-1,3,5-triol);ethane;3-methyl-5-propan-2-ylphenol;bis(1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene);bis(naphthalene-1,5-diol);tris(4-propan-2-ylbenzene-1,2-diol);bis(4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenol)?
bis(benzene-1,3,5-triol);ethane;3-methyl-5-propan-2-ylphenol;bis(1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene);bis(naphthalene-1,5-diol);tris(4-propan-2-ylbenzene-1,2-diol);bis(4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenol) has a molecular weight of 2470.93 g/mol, XLogP of 37.90, 16 rotatable bonds, 25 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzene-1,3,5-triol);ethane;3-methyl-5-propan-2-ylphenol;bis(1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene);bis(naphthalene-1,5-diol);tris(4-propan-2-ylbenzene-1,2-diol);bis(4-[1,2,2-tris(4-hydroxyphenyl)ethyl]phenol) is sourced from PubChem (CID 160889050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).