benzene;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;triacetate

C82H65F6O17-5 — CID 158426928

IUPACbenzene;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;triacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].O=C(O)c1cc(C(F)(F)F)ccc1O.O=C(O)c1ccc(C(F)(F)F)cc1O.O=C([O-])C12c3ccccc3C(c3ccccc31)c1ccccc12.O=C([O-])C1CC2c3ccccc3C1c1ccccc12.Oc1ccccc1.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C21H14O2.C17H14O2.C10H8.2C8H5F3O3.C6H6O.C6H6.3C2H4O2/c22-20(23)21-16-10-4-1-7-13(16)19(14-8-2-5-11-17(14)21)15-9-3-6-12-18(15)21;18-17(19)15-9-14-10-5-1-3-7-12(10)16(15)13-8-4-2-6-11(13)14;1-2-6-10-8-4-3-7-9(10)5-1;9-8(10,11)4-1-2-6(12)5(3-4)7(13)14;9-8(10,11)4-1-2-5(7(13)14)6(12)3-4;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;3*1-2(3)4/h1-12,19H,(H,22,23);1-8,14-16H,9H2,(H,18,19);1-8H;2*1-3,12H,(H,13,14);1-5,7H;1-6H;3*1H3,(H,3,4)/p-5
InChIKeyGZVCONNFWULLBI-UHFFFAOYSA-I
MW1436.39 g/mol
LogP11.02
Rot. Bonds4

About benzene;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;triacetate

benzene;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;triacetate (PubChem CID 158426928) has the molecular formula C82H65F6O17-5 and a molecular weight of 1436.39 g/mol. Its IUPAC name is benzene;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;triacetate.

Molecular Properties

Compound Namebenzene;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;triacetate
PubChem CID158426928
Molecular FormulaC82H65F6O17-5
Molecular Weight1436.39 g/mol
Exact Mass1435.42
IUPAC Namebenzene;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;triacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].O=C(O)c1cc(C(F)(F)F)ccc1O.O=C(O)c1ccc(C(F)(F)F)cc1O.O=C([O-])C12c3ccccc3C(c3ccccc31)c1ccccc12.O=C([O-])C1CC2c3ccccc3C1c1ccccc12.Oc1ccccc1.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C21H14O2.C17H14O2.C10H8.2C8H5F3O3.C6H6O.C6H6.3C2H4O2/c22-20(23)21-16-10-4-1-7-13(16)19(14-8-2-5-11-17(14)21)15-9-3-6-12-18(15)21;18-17(19)15-9-14-10-5-1-3-7-12(10)16(15)13-8-4-2-6-11(13)14;1-2-6-10-8-4-3-7-9(10)5-1;9-8(10,11)4-1-2-6(12)5(3-4)7(13)14;9-8(10,11)4-1-2-5(7(13)14)6(12)3-4;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;3*1-2(3)4/h1-12,19H,(H,22,23);1-8,14-16H,9H2,(H,18,19);1-8H;2*1-3,12H,(H,13,14);1-5,7H;1-6H;3*1H3,(H,3,4)/p-5
InChIKeyGZVCONNFWULLBI-UHFFFAOYSA-I
XLogP11.02
TPSA335.94 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001436.39
LogP ≤ 511.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze benzene;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;triacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;triacetate?
The IUPAC name of benzene;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;triacetate (CID 158426928) is benzene;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;triacetate.
What is the SMILES notation for benzene;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;triacetate?
The canonical SMILES for benzene;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;triacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].O=C(O)c1cc(C(F)(F)F)ccc1O.O=C(O)c1ccc(C(F)(F)F)cc1O.O=C([O-])C12c3ccccc3C(c3ccccc31)c1ccccc12.O=C([O-])C1CC2c3ccccc3C1c1ccccc12.Oc1ccccc1.c1ccc2ccccc2c1.c1ccccc1.
What is the InChIKey of benzene;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;triacetate?
The InChIKey is GZVCONNFWULLBI-UHFFFAOYSA-I. The full InChI is InChI=1S/C21H14O2.C17H14O2.C10H8.2C8H5F3O3.C6H6O.C6H6.3C2H4O2/c22-20(23)21-16-10-4-1-7-13(16)19(14-8-2-5-11-17(14)21)15-9-3-6-12-18(15)21;18-17(19)15-9-14-10-5-1-3-7-12(10)16(15)13-8-4-2-6-11(13)14;1-2-6-10-8-4-3-7-9(10)5-1;9-8(10,11)4-1-2-6(12)5(3-4)7(13)14;9-8(10,11)4-1-2-5(7(13)14)6(12)3-4;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;3*1-2(3)4/h1-12,19H,(H,22,23);1-8,14-16H,9H2,(H,18,19);1-8H;2*1-3,12H,(H,13,14);1-5,7H;1-6H;3*1H3,(H,3,4)/p-5.
What are the key properties of benzene;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;triacetate?
benzene;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;triacetate has a molecular weight of 1436.39 g/mol, XLogP of 11.02, 4 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;naphthalene;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;triacetate is sourced from PubChem (CID 158426928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).