tert-butylbenzene;4-tert-butyl-N,N-dimethylbenzamide;2-tert-butyl-5-ethylpyridine;2-tert-butyl-5-ethylpyrimidine;4-tert-butyl-N-methylbenzamide;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methylpyrimidine;2-tert-butyl-5-methylpyrimidine;5-tert-butyl-1-methyltetrazole;5-tert-butyl-2-methyltetrazole;2-tert-butylpyridine;2-(6-tert-butyl-3-pyridinyl)acetic acid;bis(2-tert-butylpyrimidine);2-tert-butyl-1,3-thiazole;2-tert-butylthiophene;tris(carbon dioxide)

C161H241N25O10S2 — CID 159109788

IUPACtert-butylbenzene;4-tert-butyl-N,N-dimethylbenzamide;2-tert-butyl-5-ethylpyridine;2-tert-butyl-5-ethylpyrimidine;4-tert-butyl-N-methylbenzamide;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methylpyrimidine;2-tert-butyl-5-methylpyrimidine;5-tert-butyl-1-methyltetrazole;5-tert-butyl-2-methyltetrazole;2-tert-butylpyridine;2-(6-tert-butyl-3-pyridinyl)acetic acid;bis(2-tert-butylpyrimidine);2-tert-butyl-1,3-thiazole;2-tert-butylthiophene;tris(carbon dioxide)
SMILESCC(C)(C)c1ccc(CC(=O)O)cn1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccs1.CC(C)(C)c1ncccn1.CC(C)(C)c1ncccn1.CC(C)(C)c1nccs1.CCc1ccc(C(C)(C)C)nc1.CCc1cnc(C(C)(C)C)nc1.CN(C)C(=O)c1ccc(C(C)(C)C)cc1.CNC(=O)c1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)nc1.Cc1ccnc(C(C)(C)C)n1.Cc1cnc(C(C)(C)C)nc1.Cn1nnc(C(C)(C)C)n1.Cn1nnnc1C(C)(C)C.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C13H19NO.C12H17NO.C11H15NO2.C11H17N.C11H16.C10H16N2.C10H15N.C10H14.2C9H14N2.C9H13N.2C8H12N2.C8H12S.C7H11NS.2C6H12N4.3CO2/c1-13(2,3)11-8-6-10(7-9-11)12(15)14(4)5;1-12(2,3)10-7-5-9(6-8-10)11(14)13-4;1-11(2,3)9-5-4-8(7-12-9)6-10(13)14;1-5-9-6-7-10(12-8-9)11(2,3)4;1-9-5-7-10(8-6-9)11(2,3)4;1-5-8-6-11-9(12-7-8)10(2,3)4;1-8-5-6-9(11-7-8)10(2,3)4;1-10(2,3)9-7-5-4-6-8-9;1-7-5-10-8(11-6-7)9(2,3)4;1-7-5-6-10-8(11-7)9(2,3)4;1-9(2,3)8-6-4-5-7-10-8;2*1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-8-4-5-9-6;1-6(2,3)5-7-8-9-10(5)4;1-6(2,3)5-7-9-10(4)8-5;3*2-1-3/h6-9H,1-5H3;5-8H,1-4H3,(H,13,14);4-5,7H,6H2,1-3H3,(H,13,14);6-8H,5H2,1-4H3;5-8H,1-4H3;6-7H,5H2,1-4H3;5-7H,1-4H3;4-8H,1-3H3;2*5-6H,1-4H3;4-7H,1-3H3;2*4-6H,1-3H3;4-6H,1-3H3;4-5H,1-3H3;2*1-4H3;;;
InChIKeyKEIOLYKRBVVUNG-UHFFFAOYSA-N
MW2751.00 g/mol
LogP36.12
Rot. Bonds6

About tert-butylbenzene;4-tert-butyl-N,N-dimethylbenzamide;2-tert-butyl-5-ethylpyridine;2-tert-butyl-5-ethylpyrimidine;4-tert-butyl-N-methylbenzamide;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methylpyrimidine;2-tert-butyl-5-methylpyrimidine;5-tert-butyl-1-methyltetrazole;5-tert-butyl-2-methyltetrazole;2-tert-butylpyridine;2-(6-tert-butyl-3-pyridinyl)acetic acid;bis(2-tert-butylpyrimidine);2-tert-butyl-1,3-thiazole;2-tert-butylthiophene;tris(carbon dioxide)

tert-butylbenzene;4-tert-butyl-N,N-dimethylbenzamide;2-tert-butyl-5-ethylpyridine;2-tert-butyl-5-ethylpyrimidine;4-tert-butyl-N-methylbenzamide;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methylpyrimidine;2-tert-butyl-5-methylpyrimidine;5-tert-butyl-1-methyltetrazole;5-tert-butyl-2-methyltetrazole;2-tert-butylpyridine;2-(6-tert-butyl-3-pyridinyl)acetic acid;bis(2-tert-butylpyrimidine);2-tert-butyl-1,3-thiazole;2-tert-butylthiophene;tris(carbon dioxide) (PubChem CID 159109788) has the molecular formula C161H241N25O10S2 and a molecular weight of 2751.00 g/mol. Its IUPAC name is tert-butylbenzene;4-tert-butyl-N,N-dimethylbenzamide;2-tert-butyl-5-ethylpyridine;2-tert-butyl-5-ethylpyrimidine;4-tert-butyl-N-methylbenzamide;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methylpyrimidine;2-tert-butyl-5-methylpyrimidine;5-tert-butyl-1-methyltetrazole;5-tert-butyl-2-methyltetrazole;2-tert-butylpyridine;2-(6-tert-butyl-3-pyridinyl)acetic acid;bis(2-tert-butylpyrimidine);2-tert-butyl-1,3-thiazole;2-tert-butylthiophene;tris(carbon dioxide).

Molecular Properties

Compound Nametert-butylbenzene;4-tert-butyl-N,N-dimethylbenzamide;2-tert-butyl-5-ethylpyridine;2-tert-butyl-5-ethylpyrimidine;4-tert-butyl-N-methylbenzamide;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methylpyrimidine;2-tert-butyl-5-methylpyrimidine;5-tert-butyl-1-methyltetrazole;5-tert-butyl-2-methyltetrazole;2-tert-butylpyridine;2-(6-tert-butyl-3-pyridinyl)acetic acid;bis(2-tert-butylpyrimidine);2-tert-butyl-1,3-thiazole;2-tert-butylthiophene;tris(carbon dioxide)
PubChem CID159109788
Molecular FormulaC161H241N25O10S2
Molecular Weight2751.00 g/mol
Exact Mass2748.86
IUPAC Nametert-butylbenzene;4-tert-butyl-N,N-dimethylbenzamide;2-tert-butyl-5-ethylpyridine;2-tert-butyl-5-ethylpyrimidine;4-tert-butyl-N-methylbenzamide;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methylpyrimidine;2-tert-butyl-5-methylpyrimidine;5-tert-butyl-1-methyltetrazole;5-tert-butyl-2-methyltetrazole;2-tert-butylpyridine;2-(6-tert-butyl-3-pyridinyl)acetic acid;bis(2-tert-butylpyrimidine);2-tert-butyl-1,3-thiazole;2-tert-butylthiophene;tris(carbon dioxide)
SMILESCC(C)(C)c1ccc(CC(=O)O)cn1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccs1.CC(C)(C)c1ncccn1.CC(C)(C)c1ncccn1.CC(C)(C)c1nccs1.CCc1ccc(C(C)(C)C)nc1.CCc1cnc(C(C)(C)C)nc1.CN(C)C(=O)c1ccc(C(C)(C)C)cc1.CNC(=O)c1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)nc1.Cc1ccnc(C(C)(C)C)n1.Cc1cnc(C(C)(C)C)nc1.Cn1nnc(C(C)(C)C)n1.Cn1nnnc1C(C)(C)C.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C13H19NO.C12H17NO.C11H15NO2.C11H17N.C11H16.C10H16N2.C10H15N.C10H14.2C9H14N2.C9H13N.2C8H12N2.C8H12S.C7H11NS.2C6H12N4.3CO2/c1-13(2,3)11-8-6-10(7-9-11)12(15)14(4)5;1-12(2,3)10-7-5-9(6-8-10)11(14)13-4;1-11(2,3)9-5-4-8(7-12-9)6-10(13)14;1-5-9-6-7-10(12-8-9)11(2,3)4;1-9-5-7-10(8-6-9)11(2,3)4;1-5-8-6-11-9(12-7-8)10(2,3)4;1-8-5-6-9(11-7-8)10(2,3)4;1-10(2,3)9-7-5-4-6-8-9;1-7-5-10-8(11-6-7)9(2,3)4;1-7-5-6-10-8(11-7)9(2,3)4;1-9(2,3)8-6-4-5-7-10-8;2*1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-8-4-5-9-6;1-6(2,3)5-7-8-9-10(5)4;1-6(2,3)5-7-9-10(4)8-5;3*2-1-3/h6-9H,1-5H3;5-8H,1-4H3,(H,13,14);4-5,7H,6H2,1-3H3,(H,13,14);6-8H,5H2,1-4H3;5-8H,1-4H3;6-7H,5H2,1-4H3;5-7H,1-4H3;4-8H,1-3H3;2*5-6H,1-4H3;4-7H,1-3H3;2*4-6H,1-3H3;4-6H,1-3H3;4-5H,1-3H3;2*1-4H3;;;
InChIKeyKEIOLYKRBVVUNG-UHFFFAOYSA-N
XLogP36.12
TPSA469.68 Ų
H-Bond Donors2
H-Bond Acceptors34
Rotatable Bonds6
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002751.00
LogP ≤ 536.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1034

Analyze tert-butylbenzene;4-tert-butyl-N,N-dimethylbenzamide;2-tert-butyl-5-ethylpyridine;2-tert-butyl-5-ethylpyrimidine;4-tert-butyl-N-methylbenzamide;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methylpyrimidine;2-tert-butyl-5-methylpyrimidine;5-tert-butyl-1-methyltetrazole;5-tert-butyl-2-methyltetrazole;2-tert-butylpyridine;2-(6-tert-butyl-3-pyridinyl)acetic acid;bis(2-tert-butylpyrimidine);2-tert-butyl-1,3-thiazole;2-tert-butylthiophene;tris(carbon dioxide) with MolForge

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Launch Full Analysis

Related Compounds

(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline;[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-1,7-naphthyridin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone;N-ethyl-N-propan-2-ylpropan-2-amine;methane;5,6,7,8-tetrahydro-1,7-naphthyridine;5,6,7,8-tetrahydroquinoline;2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxylic acid
CID 158836589
N-[4-methyl-3-[[4-[5-(5-methyl-1,3,4-thiadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;N-[4-methyl-3-[[4-[5-(3-methyl-1,2-thiazol-4-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,3,4-thiadiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-[5-(1,3-thiazol-2-yl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]benzamide
CID 161344168
4-tert-butylbenzamide;tert-butylbenzene;4-tert-butyl-N,N-dimethylbenzamide;2-tert-butyl-5-ethylpyridine;2-tert-butyl-5-ethylpyrimidine;4-tert-butyl-N-methylbenzamide;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methyl-1,3,4-oxadiazole;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methylpyrimidine;2-tert-butyl-5-methylpyrimidine;5-tert-butyl-2-methyltetrazole;2-tert-butyl-5-phenyl-1,3,4-oxadiazole;2-tert-butyl-4-phenyl-1,3-thiazole;2-tert-butylpyridine;2-(6-tert-butyl-3-pyridinyl)acetic acid;bis(2-tert-butylpyrimidine);5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3-thiazole;2-tert-butylthiophene;tris(carbon dioxide)
CID 176547288

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;4-tert-butyl-N,N-dimethylbenzamide;2-tert-butyl-5-ethylpyridine;2-tert-butyl-5-ethylpyrimidine;4-tert-butyl-N-methylbenzamide;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methylpyrimidine;2-tert-butyl-5-methylpyrimidine;5-tert-butyl-1-methyltetrazole;5-tert-butyl-2-methyltetrazole;2-tert-butylpyridine;2-(6-tert-butyl-3-pyridinyl)acetic acid;bis(2-tert-butylpyrimidine);2-tert-butyl-1,3-thiazole;2-tert-butylthiophene;tris(carbon dioxide)?
The IUPAC name of tert-butylbenzene;4-tert-butyl-N,N-dimethylbenzamide;2-tert-butyl-5-ethylpyridine;2-tert-butyl-5-ethylpyrimidine;4-tert-butyl-N-methylbenzamide;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methylpyrimidine;2-tert-butyl-5-methylpyrimidine;5-tert-butyl-1-methyltetrazole;5-tert-butyl-2-methyltetrazole;2-tert-butylpyridine;2-(6-tert-butyl-3-pyridinyl)acetic acid;bis(2-tert-butylpyrimidine);2-tert-butyl-1,3-thiazole;2-tert-butylthiophene;tris(carbon dioxide) (CID 159109788) is tert-butylbenzene;4-tert-butyl-N,N-dimethylbenzamide;2-tert-butyl-5-ethylpyridine;2-tert-butyl-5-ethylpyrimidine;4-tert-butyl-N-methylbenzamide;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methylpyrimidine;2-tert-butyl-5-methylpyrimidine;5-tert-butyl-1-methyltetrazole;5-tert-butyl-2-methyltetrazole;2-tert-butylpyridine;2-(6-tert-butyl-3-pyridinyl)acetic acid;bis(2-tert-butylpyrimidine);2-tert-butyl-1,3-thiazole;2-tert-butylthiophene;tris(carbon dioxide).
What is the SMILES notation for tert-butylbenzene;4-tert-butyl-N,N-dimethylbenzamide;2-tert-butyl-5-ethylpyridine;2-tert-butyl-5-ethylpyrimidine;4-tert-butyl-N-methylbenzamide;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methylpyrimidine;2-tert-butyl-5-methylpyrimidine;5-tert-butyl-1-methyltetrazole;5-tert-butyl-2-methyltetrazole;2-tert-butylpyridine;2-(6-tert-butyl-3-pyridinyl)acetic acid;bis(2-tert-butylpyrimidine);2-tert-butyl-1,3-thiazole;2-tert-butylthiophene;tris(carbon dioxide)?
The canonical SMILES for tert-butylbenzene;4-tert-butyl-N,N-dimethylbenzamide;2-tert-butyl-5-ethylpyridine;2-tert-butyl-5-ethylpyrimidine;4-tert-butyl-N-methylbenzamide;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methylpyrimidine;2-tert-butyl-5-methylpyrimidine;5-tert-butyl-1-methyltetrazole;5-tert-butyl-2-methyltetrazole;2-tert-butylpyridine;2-(6-tert-butyl-3-pyridinyl)acetic acid;bis(2-tert-butylpyrimidine);2-tert-butyl-1,3-thiazole;2-tert-butylthiophene;tris(carbon dioxide) is CC(C)(C)c1ccc(CC(=O)O)cn1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccs1.CC(C)(C)c1ncccn1.CC(C)(C)c1ncccn1.CC(C)(C)c1nccs1.CCc1ccc(C(C)(C)C)nc1.CCc1cnc(C(C)(C)C)nc1.CN(C)C(=O)c1ccc(C(C)(C)C)cc1.CNC(=O)c1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)nc1.Cc1ccnc(C(C)(C)C)n1.Cc1cnc(C(C)(C)C)nc1.Cn1nnc(C(C)(C)C)n1.Cn1nnnc1C(C)(C)C.O=C=O.O=C=O.O=C=O.
What is the InChIKey of tert-butylbenzene;4-tert-butyl-N,N-dimethylbenzamide;2-tert-butyl-5-ethylpyridine;2-tert-butyl-5-ethylpyrimidine;4-tert-butyl-N-methylbenzamide;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methylpyrimidine;2-tert-butyl-5-methylpyrimidine;5-tert-butyl-1-methyltetrazole;5-tert-butyl-2-methyltetrazole;2-tert-butylpyridine;2-(6-tert-butyl-3-pyridinyl)acetic acid;bis(2-tert-butylpyrimidine);2-tert-butyl-1,3-thiazole;2-tert-butylthiophene;tris(carbon dioxide)?
The InChIKey is KEIOLYKRBVVUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO.C12H17NO.C11H15NO2.C11H17N.C11H16.C10H16N2.C10H15N.C10H14.2C9H14N2.C9H13N.2C8H12N2.C8H12S.C7H11NS.2C6H12N4.3CO2/c1-13(2,3)11-8-6-10(7-9-11)12(15)14(4)5;1-12(2,3)10-7-5-9(6-8-10)11(14)13-4;1-11(2,3)9-5-4-8(7-12-9)6-10(13)14;1-5-9-6-7-10(12-8-9)11(2,3)4;1-9-5-7-10(8-6-9)11(2,3)4;1-5-8-6-11-9(12-7-8)10(2,3)4;1-8-5-6-9(11-7-8)10(2,3)4;1-10(2,3)9-7-5-4-6-8-9;1-7-5-10-8(11-6-7)9(2,3)4;1-7-5-6-10-8(11-7)9(2,3)4;1-9(2,3)8-6-4-5-7-10-8;2*1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-8-4-5-9-6;1-6(2,3)5-7-8-9-10(5)4;1-6(2,3)5-7-9-10(4)8-5;3*2-1-3/h6-9H,1-5H3;5-8H,1-4H3,(H,13,14);4-5,7H,6H2,1-3H3,(H,13,14);6-8H,5H2,1-4H3;5-8H,1-4H3;6-7H,5H2,1-4H3;5-7H,1-4H3;4-8H,1-3H3;2*5-6H,1-4H3;4-7H,1-3H3;2*4-6H,1-3H3;4-6H,1-3H3;4-5H,1-3H3;2*1-4H3;;;.
What are the key properties of tert-butylbenzene;4-tert-butyl-N,N-dimethylbenzamide;2-tert-butyl-5-ethylpyridine;2-tert-butyl-5-ethylpyrimidine;4-tert-butyl-N-methylbenzamide;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methylpyrimidine;2-tert-butyl-5-methylpyrimidine;5-tert-butyl-1-methyltetrazole;5-tert-butyl-2-methyltetrazole;2-tert-butylpyridine;2-(6-tert-butyl-3-pyridinyl)acetic acid;bis(2-tert-butylpyrimidine);2-tert-butyl-1,3-thiazole;2-tert-butylthiophene;tris(carbon dioxide)?
tert-butylbenzene;4-tert-butyl-N,N-dimethylbenzamide;2-tert-butyl-5-ethylpyridine;2-tert-butyl-5-ethylpyrimidine;4-tert-butyl-N-methylbenzamide;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methylpyrimidine;2-tert-butyl-5-methylpyrimidine;5-tert-butyl-1-methyltetrazole;5-tert-butyl-2-methyltetrazole;2-tert-butylpyridine;2-(6-tert-butyl-3-pyridinyl)acetic acid;bis(2-tert-butylpyrimidine);2-tert-butyl-1,3-thiazole;2-tert-butylthiophene;tris(carbon dioxide) has a molecular weight of 2751.00 g/mol, XLogP of 36.12, 6 rotatable bonds, 2 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;4-tert-butyl-N,N-dimethylbenzamide;2-tert-butyl-5-ethylpyridine;2-tert-butyl-5-ethylpyrimidine;4-tert-butyl-N-methylbenzamide;1-tert-butyl-4-methylbenzene;2-tert-butyl-5-methylpyridine;2-tert-butyl-4-methylpyrimidine;2-tert-butyl-5-methylpyrimidine;5-tert-butyl-1-methyltetrazole;5-tert-butyl-2-methyltetrazole;2-tert-butylpyridine;2-(6-tert-butyl-3-pyridinyl)acetic acid;bis(2-tert-butylpyrimidine);2-tert-butyl-1,3-thiazole;2-tert-butylthiophene;tris(carbon dioxide) is sourced from PubChem (CID 159109788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).