cumene;hexakis(2,2-dimethylpropane);undecakis(2-methylpropane);3-propan-2-yl-3-azabicyclo[3.1.0]hexane;6-propan-2-yl-3-azabicyclo[3.1.0]hexane;7-propan-2-yl-1,3-benzothiazole;propan-2-ylcyclohexane;1-propan-2-yl-3,4-dihydro-2H-quinoline;bis(1-propan-2-ylnaphthalene);1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;7-propan-2-ylquinoline

C234H421N13S — CID 159950859

IUPACcumene;hexakis(2,2-dimethylpropane);undecakis(2-methylpropane);3-propan-2-yl-3-azabicyclo[3.1.0]hexane;6-propan-2-yl-3-azabicyclo[3.1.0]hexane;7-propan-2-yl-1,3-benzothiazole;propan-2-ylcyclohexane;1-propan-2-yl-3,4-dihydro-2H-quinoline;bis(1-propan-2-ylnaphthalene);1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;7-propan-2-ylquinoline
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C1C2CNCC21.CC(C)C1CCCCC1.CC(C)C1CCNC1.CC(C)C1CCNCC1.CC(C)N1CC2CC2C1.CC(C)N1CCCC1.CC(C)N1CCCCC1.CC(C)N1CCCc2ccccc21.CC(C)c1ccc2cccnc2c1.CC(C)c1cccc2ccccc12.CC(C)c1cccc2ccccc12.CC(C)c1cccc2ncccc12.CC(C)c1cccc2ncsc12.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncc1
InChIInChI=1S/2C13H14.2C12H13N.C12H17N.C10H11NS.C9H18.C9H12.2C8H15N.C8H17N.2C8H11N.C8H17N.C8H11N.2C7H15N.6C5H12.11C4H10/c2*1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-9(2)10-5-3-7-12-11(10)6-4-8-13-12;1-9(2)11-6-5-10-4-3-7-13-12(10)8-11;1-10(2)13-9-5-7-11-6-3-4-8-12(11)13;1-7(2)8-4-3-5-9-10(8)12-6-11-9;2*1-8(2)9-6-4-3-5-7-9;1-6(2)9-4-7-3-8(7)5-9;1-5(2)8-6-3-9-4-7(6)8;2*1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-4-8-5-7;1-7(2)8-5-3-4-6-8;6*1-5(2,3)4;11*1-4(2)3/h2*3-10H,1-2H3;2*3-9H,1-2H3;3-4,6,8,10H,5,7,9H2,1-2H3;3-7H,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;6-8H,3-5H2,1-2H3;5-9H,3-4H2,1-2H3;7-9H,3-6H2,1-2H3;2*3-7H,1-2H3;8H,3-7H2,1-2H3;3-7H,1-2H3;6-8H,3-5H2,1-2H3;7H,3-6H2,1-2H3;6*1-4H3;11*4H,1-3H3
InChIKeyOCCBBBAKGICEMO-UHFFFAOYSA-N
MW3449.10 g/mol
LogP72.88
Rot. Bonds17

About cumene;hexakis(2,2-dimethylpropane);undecakis(2-methylpropane);3-propan-2-yl-3-azabicyclo[3.1.0]hexane;6-propan-2-yl-3-azabicyclo[3.1.0]hexane;7-propan-2-yl-1,3-benzothiazole;propan-2-ylcyclohexane;1-propan-2-yl-3,4-dihydro-2H-quinoline;bis(1-propan-2-ylnaphthalene);1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;7-propan-2-ylquinoline

cumene;hexakis(2,2-dimethylpropane);undecakis(2-methylpropane);3-propan-2-yl-3-azabicyclo[3.1.0]hexane;6-propan-2-yl-3-azabicyclo[3.1.0]hexane;7-propan-2-yl-1,3-benzothiazole;propan-2-ylcyclohexane;1-propan-2-yl-3,4-dihydro-2H-quinoline;bis(1-propan-2-ylnaphthalene);1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;7-propan-2-ylquinoline (PubChem CID 159950859) has the molecular formula C234H421N13S and a molecular weight of 3449.10 g/mol. Its IUPAC name is cumene;hexakis(2,2-dimethylpropane);undecakis(2-methylpropane);3-propan-2-yl-3-azabicyclo[3.1.0]hexane;6-propan-2-yl-3-azabicyclo[3.1.0]hexane;7-propan-2-yl-1,3-benzothiazole;propan-2-ylcyclohexane;1-propan-2-yl-3,4-dihydro-2H-quinoline;bis(1-propan-2-ylnaphthalene);1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;7-propan-2-ylquinoline.

Molecular Properties

Compound Namecumene;hexakis(2,2-dimethylpropane);undecakis(2-methylpropane);3-propan-2-yl-3-azabicyclo[3.1.0]hexane;6-propan-2-yl-3-azabicyclo[3.1.0]hexane;7-propan-2-yl-1,3-benzothiazole;propan-2-ylcyclohexane;1-propan-2-yl-3,4-dihydro-2H-quinoline;bis(1-propan-2-ylnaphthalene);1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;7-propan-2-ylquinoline
PubChem CID159950859
Molecular FormulaC234H421N13S
Molecular Weight3449.10 g/mol
Exact Mass3446.31
IUPAC Namecumene;hexakis(2,2-dimethylpropane);undecakis(2-methylpropane);3-propan-2-yl-3-azabicyclo[3.1.0]hexane;6-propan-2-yl-3-azabicyclo[3.1.0]hexane;7-propan-2-yl-1,3-benzothiazole;propan-2-ylcyclohexane;1-propan-2-yl-3,4-dihydro-2H-quinoline;bis(1-propan-2-ylnaphthalene);1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;7-propan-2-ylquinoline
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C1C2CNCC21.CC(C)C1CCCCC1.CC(C)C1CCNC1.CC(C)C1CCNCC1.CC(C)N1CC2CC2C1.CC(C)N1CCCC1.CC(C)N1CCCCC1.CC(C)N1CCCc2ccccc21.CC(C)c1ccc2cccnc2c1.CC(C)c1cccc2ccccc12.CC(C)c1cccc2ccccc12.CC(C)c1cccc2ncccc12.CC(C)c1cccc2ncsc12.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncc1
InChIInChI=1S/2C13H14.2C12H13N.C12H17N.C10H11NS.C9H18.C9H12.2C8H15N.C8H17N.2C8H11N.C8H17N.C8H11N.2C7H15N.6C5H12.11C4H10/c2*1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-9(2)10-5-3-7-12-11(10)6-4-8-13-12;1-9(2)11-6-5-10-4-3-7-13-12(10)8-11;1-10(2)13-9-5-7-11-6-3-4-8-12(11)13;1-7(2)8-4-3-5-9-10(8)12-6-11-9;2*1-8(2)9-6-4-3-5-7-9;1-6(2)9-4-7-3-8(7)5-9;1-5(2)8-6-3-9-4-7(6)8;2*1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-4-8-5-7;1-7(2)8-5-3-4-6-8;6*1-5(2,3)4;11*1-4(2)3/h2*3-10H,1-2H3;2*3-9H,1-2H3;3-4,6,8,10H,5,7,9H2,1-2H3;3-7H,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;6-8H,3-5H2,1-2H3;5-9H,3-4H2,1-2H3;7-9H,3-6H2,1-2H3;2*3-7H,1-2H3;8H,3-7H2,1-2H3;3-7H,1-2H3;6-8H,3-5H2,1-2H3;7H,3-6H2,1-2H3;6*1-4H3;11*4H,1-3H3
InChIKeyOCCBBBAKGICEMO-UHFFFAOYSA-N
XLogP72.88
TPSA126.39 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms248
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003449.10
LogP ≤ 572.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze cumene;hexakis(2,2-dimethylpropane);undecakis(2-methylpropane);3-propan-2-yl-3-azabicyclo[3.1.0]hexane;6-propan-2-yl-3-azabicyclo[3.1.0]hexane;7-propan-2-yl-1,3-benzothiazole;propan-2-ylcyclohexane;1-propan-2-yl-3,4-dihydro-2H-quinoline;bis(1-propan-2-ylnaphthalene);1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;7-propan-2-ylquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of cumene;hexakis(2,2-dimethylpropane);undecakis(2-methylpropane);3-propan-2-yl-3-azabicyclo[3.1.0]hexane;6-propan-2-yl-3-azabicyclo[3.1.0]hexane;7-propan-2-yl-1,3-benzothiazole;propan-2-ylcyclohexane;1-propan-2-yl-3,4-dihydro-2H-quinoline;bis(1-propan-2-ylnaphthalene);1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;7-propan-2-ylquinoline?
The IUPAC name of cumene;hexakis(2,2-dimethylpropane);undecakis(2-methylpropane);3-propan-2-yl-3-azabicyclo[3.1.0]hexane;6-propan-2-yl-3-azabicyclo[3.1.0]hexane;7-propan-2-yl-1,3-benzothiazole;propan-2-ylcyclohexane;1-propan-2-yl-3,4-dihydro-2H-quinoline;bis(1-propan-2-ylnaphthalene);1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;7-propan-2-ylquinoline (CID 159950859) is cumene;hexakis(2,2-dimethylpropane);undecakis(2-methylpropane);3-propan-2-yl-3-azabicyclo[3.1.0]hexane;6-propan-2-yl-3-azabicyclo[3.1.0]hexane;7-propan-2-yl-1,3-benzothiazole;propan-2-ylcyclohexane;1-propan-2-yl-3,4-dihydro-2H-quinoline;bis(1-propan-2-ylnaphthalene);1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;7-propan-2-ylquinoline.
What is the SMILES notation for cumene;hexakis(2,2-dimethylpropane);undecakis(2-methylpropane);3-propan-2-yl-3-azabicyclo[3.1.0]hexane;6-propan-2-yl-3-azabicyclo[3.1.0]hexane;7-propan-2-yl-1,3-benzothiazole;propan-2-ylcyclohexane;1-propan-2-yl-3,4-dihydro-2H-quinoline;bis(1-propan-2-ylnaphthalene);1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;7-propan-2-ylquinoline?
The canonical SMILES for cumene;hexakis(2,2-dimethylpropane);undecakis(2-methylpropane);3-propan-2-yl-3-azabicyclo[3.1.0]hexane;6-propan-2-yl-3-azabicyclo[3.1.0]hexane;7-propan-2-yl-1,3-benzothiazole;propan-2-ylcyclohexane;1-propan-2-yl-3,4-dihydro-2H-quinoline;bis(1-propan-2-ylnaphthalene);1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;7-propan-2-ylquinoline is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C1C2CNCC21.CC(C)C1CCCCC1.CC(C)C1CCNC1.CC(C)C1CCNCC1.CC(C)N1CC2CC2C1.CC(C)N1CCCC1.CC(C)N1CCCCC1.CC(C)N1CCCc2ccccc21.CC(C)c1ccc2cccnc2c1.CC(C)c1cccc2ccccc12.CC(C)c1cccc2ccccc12.CC(C)c1cccc2ncccc12.CC(C)c1cccc2ncsc12.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncc1.
What is the InChIKey of cumene;hexakis(2,2-dimethylpropane);undecakis(2-methylpropane);3-propan-2-yl-3-azabicyclo[3.1.0]hexane;6-propan-2-yl-3-azabicyclo[3.1.0]hexane;7-propan-2-yl-1,3-benzothiazole;propan-2-ylcyclohexane;1-propan-2-yl-3,4-dihydro-2H-quinoline;bis(1-propan-2-ylnaphthalene);1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;7-propan-2-ylquinoline?
The InChIKey is OCCBBBAKGICEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H14.2C12H13N.C12H17N.C10H11NS.C9H18.C9H12.2C8H15N.C8H17N.2C8H11N.C8H17N.C8H11N.2C7H15N.6C5H12.11C4H10/c2*1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-9(2)10-5-3-7-12-11(10)6-4-8-13-12;1-9(2)11-6-5-10-4-3-7-13-12(10)8-11;1-10(2)13-9-5-7-11-6-3-4-8-12(11)13;1-7(2)8-4-3-5-9-10(8)12-6-11-9;2*1-8(2)9-6-4-3-5-7-9;1-6(2)9-4-7-3-8(7)5-9;1-5(2)8-6-3-9-4-7(6)8;2*1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-4-8-5-7;1-7(2)8-5-3-4-6-8;6*1-5(2,3)4;11*1-4(2)3/h2*3-10H,1-2H3;2*3-9H,1-2H3;3-4,6,8,10H,5,7,9H2,1-2H3;3-7H,1-2H3;8-9H,3-7H2,1-2H3;3-8H,1-2H3;6-8H,3-5H2,1-2H3;5-9H,3-4H2,1-2H3;7-9H,3-6H2,1-2H3;2*3-7H,1-2H3;8H,3-7H2,1-2H3;3-7H,1-2H3;6-8H,3-5H2,1-2H3;7H,3-6H2,1-2H3;6*1-4H3;11*4H,1-3H3.
What are the key properties of cumene;hexakis(2,2-dimethylpropane);undecakis(2-methylpropane);3-propan-2-yl-3-azabicyclo[3.1.0]hexane;6-propan-2-yl-3-azabicyclo[3.1.0]hexane;7-propan-2-yl-1,3-benzothiazole;propan-2-ylcyclohexane;1-propan-2-yl-3,4-dihydro-2H-quinoline;bis(1-propan-2-ylnaphthalene);1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;7-propan-2-ylquinoline?
cumene;hexakis(2,2-dimethylpropane);undecakis(2-methylpropane);3-propan-2-yl-3-azabicyclo[3.1.0]hexane;6-propan-2-yl-3-azabicyclo[3.1.0]hexane;7-propan-2-yl-1,3-benzothiazole;propan-2-ylcyclohexane;1-propan-2-yl-3,4-dihydro-2H-quinoline;bis(1-propan-2-ylnaphthalene);1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;7-propan-2-ylquinoline has a molecular weight of 3449.10 g/mol, XLogP of 72.88, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;hexakis(2,2-dimethylpropane);undecakis(2-methylpropane);3-propan-2-yl-3-azabicyclo[3.1.0]hexane;6-propan-2-yl-3-azabicyclo[3.1.0]hexane;7-propan-2-yl-1,3-benzothiazole;propan-2-ylcyclohexane;1-propan-2-yl-3,4-dihydro-2H-quinoline;bis(1-propan-2-ylnaphthalene);1-propan-2-ylpiperidine;4-propan-2-ylpiperidine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;1-propan-2-ylpyrrolidine;3-propan-2-ylpyrrolidine;5-propan-2-ylquinoline;7-propan-2-ylquinoline is sourced from PubChem (CID 159950859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).