tert-butylbenzene;1-tert-butyl-4-isocyanobenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;methyl 4-tert-butylbenzoate;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzamide;4-propan-2-ylbenzoic acid;(4-propan-2-ylphenyl)methanol;1-(4-propan-2-ylphenyl)propan-1-one

C213H282ClF3N4O12S2 — CID 159399983

About tert-butylbenzene;1-tert-butyl-4-isocyanobenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;methyl 4-tert-butylbenzoate;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzamide;4-propan-2-ylbenzoic acid;(4-propan-2-ylphenyl)methanol;1-(4-propan-2-ylphenyl)propan-1-one

tert-butylbenzene;1-tert-butyl-4-isocyanobenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;methyl 4-tert-butylbenzoate;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzamide;4-propan-2-ylbenzoic acid;(4-propan-2-ylphenyl)methanol;1-(4-propan-2-ylphenyl)propan-1-one (PubChem CID 159399983) has the molecular formula C213H282ClF3N4O12S2 and a molecular weight of 3247.20 g/mol. Its IUPAC name is tert-butylbenzene;1-tert-butyl-4-isocyanobenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;methyl 4-tert-butylbenzoate;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzamide;4-propan-2-ylbenzoic acid;(4-propan-2-ylphenyl)methanol;1-(4-propan-2-ylphenyl)propan-1-one.

Molecular Properties

• Compound Name: tert-butylbenzene;1-tert-butyl-4-isocyanobenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;methyl 4-tert-butylbenzoate;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzamide;4-propan-2-ylbenzoic acid;(4-propan-2-ylphenyl)methanol;1-(4-propan-2-ylphenyl)propan-1-one
• PubChem CID: 159399983
• Molecular Formula: C213H282ClF3N4O12S2
• Molecular Weight: 3247.20 g/mol
• Exact Mass: 3244.07
• IUPAC Name: tert-butylbenzene;1-tert-butyl-4-isocyanobenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;methyl 4-tert-butylbenzoate;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzamide;4-propan-2-ylbenzoic acid;(4-propan-2-ylphenyl)methanol;1-(4-propan-2-ylphenyl)propan-1-one
• SMILES: CC(C)(C)c1ccccc1.CC(C)c1ccc(C(=O)N(C)C)cc1.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(N)=O)cc1.CC(C)c1ccc(CO)cc1.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccc(S(C)(=O)=O)cc1.CC(C)c1cccc(F)c1.CC(C)c1ccccc1F.CCC(=O)c1ccc(C(C)C)cc1.COC(=O)c1ccc(C(C)(C)C)cc1.COc1cccc(C(C)C)c1.COc1ccccc1C(C)C.CSc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.[C-]#[N+]c1ccc(C(C)(C)C)cc1.[C-]#[N+]c1cccc(C(C)C)c1
• InChI: InChI=1S/C12H17NO.C12H16O2.C12H16O.C11H13N.C10H13NO.C10H11N.C10H14O2S.C10H12O2.3C10H14O.C10H14S.5C10H14.C9H11Cl.3C9H11F/c1-9(2)10-5-7-11(8-6-10)12(14)13(3)4;1-12(2,3)10-7-5-9(6-8-10)11(13)14-4;1-4-12(13)11-7-5-10(6-8-11)9(2)3;1-11(2,3)9-5-7-10(12-4)8-6-9;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)9-4-6-10(7-5-9)13(3,11)12;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)9-6-4-5-7-10(9)11-3;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)9-4-6-10(11-3)7-5-9;2*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-10(2,3)9-7-5-4-6-8-9;1-8(2)10-7-5-4-6-9(10)3;2*1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10/h5-9H,1-4H3;5-8H,1-4H3;5-9H,4H2,1-3H3;5-8H,1-3H3;3-7H,1-2H3,(H2,11,12);4-8H,1-2H3;4-8H,1-3H3;3-7H,1-2H3,(H,11,12);2*4-8H,1-3H3;3-6,8,11H,7H2,1-2H3;4-8H,1-3H3;5*4-8H,1-3H3;4*3-7H,1-2H3
• InChIKey: LNFIJOVCIPTJRM-UHFFFAOYSA-N
• XLogP: 61.45
• TPSA: 225.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 235
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3247.20
LogP ≤ 5	61.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;1-tert-butyl-4-isocyanobenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;methyl 4-tert-butylbenzoate;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzamide;4-propan-2-ylbenzoic acid;(4-propan-2-ylphenyl)methanol;1-(4-propan-2-ylphenyl)propan-1-one?

The IUPAC name of tert-butylbenzene;1-tert-butyl-4-isocyanobenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;methyl 4-tert-butylbenzoate;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzamide;4-propan-2-ylbenzoic acid;(4-propan-2-ylphenyl)methanol;1-(4-propan-2-ylphenyl)propan-1-one (CID 159399983) is tert-butylbenzene;1-tert-butyl-4-isocyanobenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;methyl 4-tert-butylbenzoate;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzamide;4-propan-2-ylbenzoic acid;(4-propan-2-ylphenyl)methanol;1-(4-propan-2-ylphenyl)propan-1-one.

What is the SMILES notation for tert-butylbenzene;1-tert-butyl-4-isocyanobenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;methyl 4-tert-butylbenzoate;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzamide;4-propan-2-ylbenzoic acid;(4-propan-2-ylphenyl)methanol;1-(4-propan-2-ylphenyl)propan-1-one?

The canonical SMILES for tert-butylbenzene;1-tert-butyl-4-isocyanobenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;methyl 4-tert-butylbenzoate;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzamide;4-propan-2-ylbenzoic acid;(4-propan-2-ylphenyl)methanol;1-(4-propan-2-ylphenyl)propan-1-one is CC(C)(C)c1ccccc1.CC(C)c1ccc(C(=O)N(C)C)cc1.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1ccc(C(N)=O)cc1.CC(C)c1ccc(CO)cc1.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccc(S(C)(=O)=O)cc1.CC(C)c1cccc(F)c1.CC(C)c1ccccc1F.CCC(=O)c1ccc(C(C)C)cc1.COC(=O)c1ccc(C(C)(C)C)cc1.COc1cccc(C(C)C)c1.COc1ccccc1C(C)C.CSc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.[C-]#[N+]c1ccc(C(C)(C)C)cc1.[C-]#[N+]c1cccc(C(C)C)c1.

What is the InChIKey of tert-butylbenzene;1-tert-butyl-4-isocyanobenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;methyl 4-tert-butylbenzoate;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzamide;4-propan-2-ylbenzoic acid;(4-propan-2-ylphenyl)methanol;1-(4-propan-2-ylphenyl)propan-1-one?

The InChIKey is LNFIJOVCIPTJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.C12H16O2.C12H16O.C11H13N.C10H13NO.C10H11N.C10H14O2S.C10H12O2.3C10H14O.C10H14S.5C10H14.C9H11Cl.3C9H11F/c1-9(2)10-5-7-11(8-6-10)12(14)13(3)4;1-12(2,3)10-7-5-9(6-8-10)11(13)14-4;1-4-12(13)11-7-5-10(6-8-11)9(2)3;1-11(2,3)9-5-7-10(12-4)8-6-9;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)9-4-6-10(7-5-9)13(3,11)12;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)9-6-4-5-7-10(9)11-3;1-8(2)10-5-3-9(7-11)4-6-10;1-8(2)9-4-6-10(11-3)7-5-9;2*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-10(2,3)9-7-5-4-6-8-9;1-8(2)10-7-5-4-6-9(10)3;2*1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10/h5-9H,1-4H3;5-8H,1-4H3;5-9H,4H2,1-3H3;5-8H,1-3H3;3-7H,1-2H3,(H2,11,12);4-8H,1-2H3;4-8H,1-3H3;3-7H,1-2H3,(H,11,12);2*4-8H,1-3H3;3-6,8,11H,7H2,1-2H3;4-8H,1-3H3;5*4-8H,1-3H3;4*3-7H,1-2H3.

What are the key properties of tert-butylbenzene;1-tert-butyl-4-isocyanobenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;methyl 4-tert-butylbenzoate;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzamide;4-propan-2-ylbenzoic acid;(4-propan-2-ylphenyl)methanol;1-(4-propan-2-ylphenyl)propan-1-one?

tert-butylbenzene;1-tert-butyl-4-isocyanobenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;methyl 4-tert-butylbenzoate;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzamide;4-propan-2-ylbenzoic acid;(4-propan-2-ylphenyl)methanol;1-(4-propan-2-ylphenyl)propan-1-one has a molecular weight of 3247.20 g/mol, XLogP of 61.45, 29 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butylbenzene;1-tert-butyl-4-isocyanobenzene;1-chloro-4-propan-2-ylbenzene;N,N-dimethyl-4-propan-2-ylbenzamide;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;1-methoxy-2-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;methyl 4-tert-butylbenzoate;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methylsulfanyl-4-propan-2-ylbenzene;1-methylsulfonyl-4-propan-2-ylbenzene;4-propan-2-ylbenzamide;4-propan-2-ylbenzoic acid;(4-propan-2-ylphenyl)methanol;1-(4-propan-2-ylphenyl)propan-1-one is sourced from PubChem (CID 159399983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).