tris(2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid);methane

C66H57Br3Cl3N9O9 — CID 160690122

IUPACtris(2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid);methane
SMILESC.C.C.CC(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)(C(=O)O)c1ccc(Br)cc1.CC(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)(C(=O)O)c1ccc(Br)cc1.CC(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/3C21H15BrClN3O3.3CH4/c3*1-21(20(27)28,13-6-8-14(22)9-7-13)29-19-11-10-15(23)12-18(19)26-24-16-4-2-3-5-17(16)25-26;;;/h3*2-12H,1H3,(H,27,28);3*1H4
InChIKeyRPHJXMIOAAWPDB-UHFFFAOYSA-N
MW1466.31 g/mol
LogP17.55
Rot. Bonds15

About tris(2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid);methane

tris(2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid);methane (PubChem CID 160690122) has the molecular formula C66H57Br3Cl3N9O9 and a molecular weight of 1466.31 g/mol. Its IUPAC name is tris(2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid);methane.

Molecular Properties

Compound Nametris(2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid);methane
PubChem CID160690122
Molecular FormulaC66H57Br3Cl3N9O9
Molecular Weight1466.31 g/mol
Exact Mass1461.09
IUPAC Nametris(2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid);methane
SMILESC.C.C.CC(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)(C(=O)O)c1ccc(Br)cc1.CC(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)(C(=O)O)c1ccc(Br)cc1.CC(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/3C21H15BrClN3O3.3CH4/c3*1-21(20(27)28,13-6-8-14(22)9-7-13)29-19-11-10-15(23)12-18(19)26-24-16-4-2-3-5-17(16)25-26;;;/h3*2-12H,1H3,(H,27,28);3*1H4
InChIKeyRPHJXMIOAAWPDB-UHFFFAOYSA-N
XLogP17.55
TPSA231.72 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001466.31
LogP ≤ 517.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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Related Compounds

2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid
CID 23540582
2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)propanoic acid;ethyl 2-[2-(benzotriazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(4-bromophenyl)acetate;methane
CID 160927080
2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid
CID 23540581
2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylpropanoic acid;methane;methyl 2-[2-(benzotriazol-2-yl)-4-methoxyphenoxy]-2-phenylacetate
CID 157372809
tris(2-[2-(benzotriazol-2-yl)-4-bromophenoxy]-2-(3-chlorophenyl)acetic acid);methane
CID 162248960
(2R)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;(2S)-2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid
CID 159533564
[4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenyl] acetate
CID 67843311
tert-butyl [2-(5-chlorobenzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] carbonate
CID 15475804
2-[4-[2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]ethoxy]-2-propan-2-ylphenyl]acetic acid
CID 11662712
2-[3-amino-4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]acetic acid
CID 89135065
2-[[4-[3-[2-(benzotriazol-2-yl)-4-chlorophenoxy]propoxy]phenyl]methoxy]acetic acid
CID 68701498
2-[4-[3-[2-(benzotriazol-2-yl)-4-bromophenoxy]propoxy]phenoxy]acetic acid
CID 70903799

Frequently Asked Questions

What is the IUPAC name of tris(2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid);methane?
The IUPAC name of tris(2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid);methane (CID 160690122) is tris(2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid);methane.
What is the SMILES notation for tris(2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid);methane?
The canonical SMILES for tris(2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid);methane is C.C.C.CC(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)(C(=O)O)c1ccc(Br)cc1.CC(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)(C(=O)O)c1ccc(Br)cc1.CC(Oc1ccc(Cl)cc1-n1nc2ccccc2n1)(C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of tris(2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid);methane?
The InChIKey is RPHJXMIOAAWPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H15BrClN3O3.3CH4/c3*1-21(20(27)28,13-6-8-14(22)9-7-13)29-19-11-10-15(23)12-18(19)26-24-16-4-2-3-5-17(16)25-26;;;/h3*2-12H,1H3,(H,27,28);3*1H4.
What are the key properties of tris(2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid);methane?
tris(2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid);methane has a molecular weight of 1466.31 g/mol, XLogP of 17.55, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-[2-(benzotriazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)propanoic acid);methane is sourced from PubChem (CID 160690122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).