tris(1-tert-butyl-4-chlorobenzene);3-tert-butyl-6-fluoro-1,2-benzoxazole;1-tert-butyl-4-methoxybenzene;7-tert-butyl-4-methylchromen-2-one;4-tert-butyl-3-methyl-5-propan-2-yl-1,2,4-triazole;3-tert-butyl-6-methylpyridazine;3-tert-butylphenol;4-tert-butylpyridine;6-tert-butyl-2H-pyridin-3-one;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyridine

C131H180Cl3F4N11O6 — CID 158623577

IUPACtris(1-tert-butyl-4-chlorobenzene);3-tert-butyl-6-fluoro-1,2-benzoxazole;1-tert-butyl-4-methoxybenzene;7-tert-butyl-4-methylchromen-2-one;4-tert-butyl-3-methyl-5-propan-2-yl-1,2,4-triazole;3-tert-butyl-6-methylpyridazine;3-tert-butylphenol;4-tert-butylpyridine;6-tert-butyl-2H-pyridin-3-one;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyridine
SMILESCC(C)(C)C1=NCC(=O)C=C1.CC(C)(C)c1ccc(C(F)(F)F)cn1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1ccncc1.CC(C)(C)c1cncnc1.CC(C)(C)c1noc2cc(F)ccc12.COc1ccc(C(C)(C)C)cc1.Cc1cc(=O)oc2cc(C(C)(C)C)ccc12.Cc1ccc(C(C)(C)C)nn1.Cc1nnc(C(C)C)n1C(C)(C)C
InChIInChI=1S/C14H16O2.C11H12FNO.C11H16O.3C10H13Cl.C10H12F3N.C10H19N3.C10H14O.C9H14N2.C9H13NO.C9H13N.C8H12N2/c1-9-7-13(15)16-12-8-10(14(2,3)4)5-6-11(9)12;1-11(2,3)10-8-5-4-7(12)6-9(8)14-13-10;1-11(2,3)9-5-7-10(12-4)8-6-9;3*1-10(2,3)8-4-6-9(11)7-5-8;1-9(2,3)8-5-4-7(6-14-8)10(11,12)13;1-7(2)9-12-11-8(3)13(9)10(4,5)6;1-10(2,3)8-5-4-6-9(11)7-8;1-7-5-6-8(11-10-7)9(2,3)4;1-9(2,3)8-5-4-7(11)6-10-8;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)7-4-9-6-10-5-7/h5-8H,1-4H3;4-6H,1-3H3;5-8H,1-4H3;3*4-7H,1-3H3;4-6H,1-3H3;7H,1-6H3;4-7,11H,1-3H3;5-6H,1-4H3;4-5H,6H2,1-3H3;4-7H,1-3H3;4-6H,1-3H3
InChIKeyHYHMYRXPEYXWJT-UHFFFAOYSA-N
MW2187.30 g/mol
LogP36.97
Rot. Bonds2

About tris(1-tert-butyl-4-chlorobenzene);3-tert-butyl-6-fluoro-1,2-benzoxazole;1-tert-butyl-4-methoxybenzene;7-tert-butyl-4-methylchromen-2-one;4-tert-butyl-3-methyl-5-propan-2-yl-1,2,4-triazole;3-tert-butyl-6-methylpyridazine;3-tert-butylphenol;4-tert-butylpyridine;6-tert-butyl-2H-pyridin-3-one;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyridine

tris(1-tert-butyl-4-chlorobenzene);3-tert-butyl-6-fluoro-1,2-benzoxazole;1-tert-butyl-4-methoxybenzene;7-tert-butyl-4-methylchromen-2-one;4-tert-butyl-3-methyl-5-propan-2-yl-1,2,4-triazole;3-tert-butyl-6-methylpyridazine;3-tert-butylphenol;4-tert-butylpyridine;6-tert-butyl-2H-pyridin-3-one;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyridine (PubChem CID 158623577) has the molecular formula C131H180Cl3F4N11O6 and a molecular weight of 2187.30 g/mol. Its IUPAC name is tris(1-tert-butyl-4-chlorobenzene);3-tert-butyl-6-fluoro-1,2-benzoxazole;1-tert-butyl-4-methoxybenzene;7-tert-butyl-4-methylchromen-2-one;4-tert-butyl-3-methyl-5-propan-2-yl-1,2,4-triazole;3-tert-butyl-6-methylpyridazine;3-tert-butylphenol;4-tert-butylpyridine;6-tert-butyl-2H-pyridin-3-one;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Nametris(1-tert-butyl-4-chlorobenzene);3-tert-butyl-6-fluoro-1,2-benzoxazole;1-tert-butyl-4-methoxybenzene;7-tert-butyl-4-methylchromen-2-one;4-tert-butyl-3-methyl-5-propan-2-yl-1,2,4-triazole;3-tert-butyl-6-methylpyridazine;3-tert-butylphenol;4-tert-butylpyridine;6-tert-butyl-2H-pyridin-3-one;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyridine
PubChem CID158623577
Molecular FormulaC131H180Cl3F4N11O6
Molecular Weight2187.30 g/mol
Exact Mass2184.31
IUPAC Nametris(1-tert-butyl-4-chlorobenzene);3-tert-butyl-6-fluoro-1,2-benzoxazole;1-tert-butyl-4-methoxybenzene;7-tert-butyl-4-methylchromen-2-one;4-tert-butyl-3-methyl-5-propan-2-yl-1,2,4-triazole;3-tert-butyl-6-methylpyridazine;3-tert-butylphenol;4-tert-butylpyridine;6-tert-butyl-2H-pyridin-3-one;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyridine
SMILESCC(C)(C)C1=NCC(=O)C=C1.CC(C)(C)c1ccc(C(F)(F)F)cn1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1ccncc1.CC(C)(C)c1cncnc1.CC(C)(C)c1noc2cc(F)ccc12.COc1ccc(C(C)(C)C)cc1.Cc1cc(=O)oc2cc(C(C)(C)C)ccc12.Cc1ccc(C(C)(C)C)nn1.Cc1nnc(C(C)C)n1C(C)(C)C
InChIInChI=1S/C14H16O2.C11H12FNO.C11H16O.3C10H13Cl.C10H12F3N.C10H19N3.C10H14O.C9H14N2.C9H13NO.C9H13N.C8H12N2/c1-9-7-13(15)16-12-8-10(14(2,3)4)5-6-11(9)12;1-11(2,3)10-8-5-4-7(12)6-9(8)14-13-10;1-11(2,3)9-5-7-10(12-4)8-6-9;3*1-10(2,3)8-4-6-9(11)7-5-8;1-9(2,3)8-5-4-7(6-14-8)10(11,12)13;1-7(2)9-12-11-8(3)13(9)10(4,5)6;1-10(2,3)8-5-4-6-9(11)7-8;1-7-5-6-8(11-10-7)9(2,3)4;1-9(2,3)8-5-4-7(11)6-10-8;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)7-4-9-6-10-5-7/h5-8H,1-4H3;4-6H,1-3H3;5-8H,1-4H3;3*4-7H,1-3H3;4-6H,1-3H3;7H,1-6H3;4-7,11H,1-3H3;5-6H,1-4H3;4-5H,6H2,1-3H3;4-7H,1-3H3;4-6H,1-3H3
InChIKeyHYHMYRXPEYXWJT-UHFFFAOYSA-N
XLogP36.97
TPSA223.18 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds2
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002187.30
LogP ≤ 536.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze tris(1-tert-butyl-4-chlorobenzene);3-tert-butyl-6-fluoro-1,2-benzoxazole;1-tert-butyl-4-methoxybenzene;7-tert-butyl-4-methylchromen-2-one;4-tert-butyl-3-methyl-5-propan-2-yl-1,2,4-triazole;3-tert-butyl-6-methylpyridazine;3-tert-butylphenol;4-tert-butylpyridine;6-tert-butyl-2H-pyridin-3-one;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyridine with MolForge

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Launch Full Analysis

Related Compounds

bis(tert-butylbenzene);1-tert-butyl-2-chlorobenzene;2-tert-butyl-1,3-difluorobenzene;1-tert-butyl-4-(1,1-difluoroethoxy)benzene;3-tert-butyl-2,3-dihydro-1H-indole;5-tert-butyl-2,4-dimethoxypyrimidine;4-tert-butyl-N,N-dimethylaniline;4-tert-butyl-3,5-dimethyl-1,2-oxazole;1-tert-butyl-2-fluorobenzene;5-tert-butyl-2-methoxypyrimidine;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;3-tert-butylphenol;1-(3-tert-butylphenyl)ethanone;2-tert-butylpyridine;1-tert-butyl-3-(trifluoromethoxy)benzene;1-tert-butyl-3-(trifluoromethyl)benzene
CID 158797938
1-chloro-2-propan-2-ylbenzene;cumene;3-methyl-4,5-di(propan-2-yl)-1,2,4-triazole;3-methylidene-6-propan-2-yl-2H-pyridine;4-methyl-2-methylidene-7-propan-2-ylchromene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene);6-methyl-3-propan-2-yl-1,2-benzoxazole;3-methyl-6-propan-2-ylpyridazine;5-methyl-2-propan-2-ylpyridine;3-propan-2-ylpyridine
CID 163558347
1-chloro-2-propan-2-ylbenzene;cumene;1-ethyl-4-propan-2-ylbenzene;methane;5-methyl-1,2-di(propan-2-yl)imidazole;3-methylidene-6-propan-2-yl-2H-pyridine;4-methyl-2-methylidene-7-propan-2-ylchromene;bis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene;6-methyl-3-propan-2-yl-1,2-benzoxazole;3-methyl-6-propan-2-ylpyridazine;5-methyl-2-propan-2-ylpyridine;3-propan-2-ylpyridine
CID 165027055

Frequently Asked Questions

What is the IUPAC name of tris(1-tert-butyl-4-chlorobenzene);3-tert-butyl-6-fluoro-1,2-benzoxazole;1-tert-butyl-4-methoxybenzene;7-tert-butyl-4-methylchromen-2-one;4-tert-butyl-3-methyl-5-propan-2-yl-1,2,4-triazole;3-tert-butyl-6-methylpyridazine;3-tert-butylphenol;4-tert-butylpyridine;6-tert-butyl-2H-pyridin-3-one;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyridine?
The IUPAC name of tris(1-tert-butyl-4-chlorobenzene);3-tert-butyl-6-fluoro-1,2-benzoxazole;1-tert-butyl-4-methoxybenzene;7-tert-butyl-4-methylchromen-2-one;4-tert-butyl-3-methyl-5-propan-2-yl-1,2,4-triazole;3-tert-butyl-6-methylpyridazine;3-tert-butylphenol;4-tert-butylpyridine;6-tert-butyl-2H-pyridin-3-one;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyridine (CID 158623577) is tris(1-tert-butyl-4-chlorobenzene);3-tert-butyl-6-fluoro-1,2-benzoxazole;1-tert-butyl-4-methoxybenzene;7-tert-butyl-4-methylchromen-2-one;4-tert-butyl-3-methyl-5-propan-2-yl-1,2,4-triazole;3-tert-butyl-6-methylpyridazine;3-tert-butylphenol;4-tert-butylpyridine;6-tert-butyl-2H-pyridin-3-one;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyridine.
What is the SMILES notation for tris(1-tert-butyl-4-chlorobenzene);3-tert-butyl-6-fluoro-1,2-benzoxazole;1-tert-butyl-4-methoxybenzene;7-tert-butyl-4-methylchromen-2-one;4-tert-butyl-3-methyl-5-propan-2-yl-1,2,4-triazole;3-tert-butyl-6-methylpyridazine;3-tert-butylphenol;4-tert-butylpyridine;6-tert-butyl-2H-pyridin-3-one;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyridine?
The canonical SMILES for tris(1-tert-butyl-4-chlorobenzene);3-tert-butyl-6-fluoro-1,2-benzoxazole;1-tert-butyl-4-methoxybenzene;7-tert-butyl-4-methylchromen-2-one;4-tert-butyl-3-methyl-5-propan-2-yl-1,2,4-triazole;3-tert-butyl-6-methylpyridazine;3-tert-butylphenol;4-tert-butylpyridine;6-tert-butyl-2H-pyridin-3-one;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyridine is CC(C)(C)C1=NCC(=O)C=C1.CC(C)(C)c1ccc(C(F)(F)F)cn1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1ccncc1.CC(C)(C)c1cncnc1.CC(C)(C)c1noc2cc(F)ccc12.COc1ccc(C(C)(C)C)cc1.Cc1cc(=O)oc2cc(C(C)(C)C)ccc12.Cc1ccc(C(C)(C)C)nn1.Cc1nnc(C(C)C)n1C(C)(C)C.
What is the InChIKey of tris(1-tert-butyl-4-chlorobenzene);3-tert-butyl-6-fluoro-1,2-benzoxazole;1-tert-butyl-4-methoxybenzene;7-tert-butyl-4-methylchromen-2-one;4-tert-butyl-3-methyl-5-propan-2-yl-1,2,4-triazole;3-tert-butyl-6-methylpyridazine;3-tert-butylphenol;4-tert-butylpyridine;6-tert-butyl-2H-pyridin-3-one;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyridine?
The InChIKey is HYHMYRXPEYXWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2.C11H12FNO.C11H16O.3C10H13Cl.C10H12F3N.C10H19N3.C10H14O.C9H14N2.C9H13NO.C9H13N.C8H12N2/c1-9-7-13(15)16-12-8-10(14(2,3)4)5-6-11(9)12;1-11(2,3)10-8-5-4-7(12)6-9(8)14-13-10;1-11(2,3)9-5-7-10(12-4)8-6-9;3*1-10(2,3)8-4-6-9(11)7-5-8;1-9(2,3)8-5-4-7(6-14-8)10(11,12)13;1-7(2)9-12-11-8(3)13(9)10(4,5)6;1-10(2,3)8-5-4-6-9(11)7-8;1-7-5-6-8(11-10-7)9(2,3)4;1-9(2,3)8-5-4-7(11)6-10-8;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)7-4-9-6-10-5-7/h5-8H,1-4H3;4-6H,1-3H3;5-8H,1-4H3;3*4-7H,1-3H3;4-6H,1-3H3;7H,1-6H3;4-7,11H,1-3H3;5-6H,1-4H3;4-5H,6H2,1-3H3;4-7H,1-3H3;4-6H,1-3H3.
What are the key properties of tris(1-tert-butyl-4-chlorobenzene);3-tert-butyl-6-fluoro-1,2-benzoxazole;1-tert-butyl-4-methoxybenzene;7-tert-butyl-4-methylchromen-2-one;4-tert-butyl-3-methyl-5-propan-2-yl-1,2,4-triazole;3-tert-butyl-6-methylpyridazine;3-tert-butylphenol;4-tert-butylpyridine;6-tert-butyl-2H-pyridin-3-one;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyridine?
tris(1-tert-butyl-4-chlorobenzene);3-tert-butyl-6-fluoro-1,2-benzoxazole;1-tert-butyl-4-methoxybenzene;7-tert-butyl-4-methylchromen-2-one;4-tert-butyl-3-methyl-5-propan-2-yl-1,2,4-triazole;3-tert-butyl-6-methylpyridazine;3-tert-butylphenol;4-tert-butylpyridine;6-tert-butyl-2H-pyridin-3-one;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyridine has a molecular weight of 2187.30 g/mol, XLogP of 36.97, 2 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-tert-butyl-4-chlorobenzene);3-tert-butyl-6-fluoro-1,2-benzoxazole;1-tert-butyl-4-methoxybenzene;7-tert-butyl-4-methylchromen-2-one;4-tert-butyl-3-methyl-5-propan-2-yl-1,2,4-triazole;3-tert-butyl-6-methylpyridazine;3-tert-butylphenol;4-tert-butylpyridine;6-tert-butyl-2H-pyridin-3-one;5-tert-butylpyrimidine;2-tert-butyl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 158623577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).