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

C62H67F3O8 — CID 158394516

IUPACbis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol
SMILESCC.CC(C)c1ccc(O)c(O)c1.CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.Cc1cc(C(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/2C20H18O3.C11H13F3.C9H12O2.C2H6/c2*1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16;1-7(2)9-4-8(3)5-10(6-9)11(12,13)14;1-6(2)7-3-4-8(10)9(11)5-7;1-2/h2*2-13,21-23H,1H3;4-7H,1-3H3;3-6,10-11H,1-2H3;1-2H3
InChIKeyGXJMTFORMZNMBU-UHFFFAOYSA-N
MW997.20 g/mol
LogP15.70
Rot. Bonds8

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

bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol (PubChem CID 158394516) has the molecular formula C62H67F3O8 and a molecular weight of 997.20 g/mol. Its IUPAC name is bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol.

Molecular Properties

Compound Namebis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol
PubChem CID158394516
Molecular FormulaC62H67F3O8
Molecular Weight997.20 g/mol
Exact Mass996.48
IUPAC Namebis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol
SMILESCC.CC(C)c1ccc(O)c(O)c1.CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.Cc1cc(C(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/2C20H18O3.C11H13F3.C9H12O2.C2H6/c2*1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16;1-7(2)9-4-8(3)5-10(6-9)11(12,13)14;1-6(2)7-3-4-8(10)9(11)5-7;1-2/h2*2-13,21-23H,1H3;4-7H,1-3H3;3-6,10-11H,1-2H3;1-2H3
InChIKeyGXJMTFORMZNMBU-UHFFFAOYSA-N
XLogP15.70
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.20
LogP ≤ 515.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol?
The IUPAC name of bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol (CID 158394516) is bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol.
What is the SMILES notation for bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol?
The canonical SMILES for bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol is CC.CC(C)c1ccc(O)c(O)c1.CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1.Cc1cc(C(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol?
The InChIKey is GXJMTFORMZNMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H18O3.C11H13F3.C9H12O2.C2H6/c2*1-20(14-2-8-17(21)9-3-14,15-4-10-18(22)11-5-15)16-6-12-19(23)13-7-16;1-7(2)9-4-8(3)5-10(6-9)11(12,13)14;1-6(2)7-3-4-8(10)9(11)5-7;1-2/h2*2-13,21-23H,1H3;4-7H,1-3H3;3-6,10-11H,1-2H3;1-2H3.
What are the key properties of bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol?
bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol has a molecular weight of 997.20 g/mol, XLogP of 15.70, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[1,1-bis(4-hydroxyphenyl)ethyl]phenol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol is sourced from PubChem (CID 158394516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).