1-tert-butylazetidine;tert-butylbenzene;tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine;1,3-ditert-butylbicyclo[1.1.1]pentane;1,2-ditert-butylcyclopropane;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;octadecakis(2,2-dimethylpropane);furan;methane;pyridine;pyrimidine;thiophene

C251H510N14OS — CID 159904368

IUPAC1-tert-butylazetidine;tert-butylbenzene;tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine;1,3-ditert-butylbicyclo[1.1.1]pentane;1,2-ditert-butylcyclopropane;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;octadecakis(2,2-dimethylpropane);furan;methane;pyridine;pyrimidine;thiophene
SMILESC.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)C.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)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C12CC(C(C)(C)C)(C1)C2.CC(C)(C)C1CC1C(C)(C)C.CC(C)(C)C1CCC1.CC(C)(C)C1CCCC1.CC(C)(C)C1CCCCC1.CC(C)(C)N1CCC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCN(C(C)(C)C)CC1.CC(C)(C)N1CCN(C(C)(C)C)CC1.CC(C)(C)N1CCNCC1.CC(C)(C)N1CCc2ccccc2C1.CC(C)(C)N1Cc2ccccc2C1.CC(C)(C)c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cncnc1
InChIInChI=1S/C13H28N2.C13H19N.C13H24.C12H26N2.C12H17N.C11H22.C10H20.C10H14.C9H19N.C9H18.C8H18N2.C8H17N.C8H16.C7H15N.C5H5N.18C5H12.C4H4N2.C4H4O.C4H4S.CH4/c1-12(2,3)14-8-7-9-15(11-10-14)13(4,5)6;1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14;1-10(2,3)12-7-13(8-12,9-12)11(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6;1-12(2,3)13-8-10-6-4-5-7-11(10)9-13;1-10(2,3)8-7-9(8)11(4,5)6;2*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)10-7-5-4-6-8-10;1-9(2,3)8-6-4-5-7-8;1-8(2,3)10-6-4-9-5-7-10;1-8(2,3)9-6-4-5-7-9;1-8(2,3)7-5-4-6-7;1-7(2,3)8-5-4-6-8;1-2-4-6-5-3-1;18*1-5(2,3)4;1-2-5-4-6-3-1;2*1-2-4-5-3-1;/h7-11H2,1-6H3;4-7H,8-10H2,1-3H3;7-9H2,1-6H3;7-10H2,1-6H3;4-7H,8-9H2,1-3H3;8-9H,7H2,1-6H3;9H,4-8H2,1-3H3;4-8H,1-3H3;4-8H2,1-3H3;8H,4-7H2,1-3H3;9H,4-7H2,1-3H3;4-7H2,1-3H3;7H,4-6H2,1-3H3;4-6H2,1-3H3;1-5H;18*1-4H3;1-4H;2*1-4H;1H4
InChIKeyNWJIWRUNFDBDPQ-UHFFFAOYSA-N
MW3773.00 g/mol
LogP79.55
Rot. Bonds

About 1-tert-butylazetidine;tert-butylbenzene;tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine;1,3-ditert-butylbicyclo[1.1.1]pentane;1,2-ditert-butylcyclopropane;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;octadecakis(2,2-dimethylpropane);furan;methane;pyridine;pyrimidine;thiophene

1-tert-butylazetidine;tert-butylbenzene;tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine;1,3-ditert-butylbicyclo[1.1.1]pentane;1,2-ditert-butylcyclopropane;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;octadecakis(2,2-dimethylpropane);furan;methane;pyridine;pyrimidine;thiophene (PubChem CID 159904368) has the molecular formula C251H510N14OS and a molecular weight of 3773.00 g/mol. Its IUPAC name is 1-tert-butylazetidine;tert-butylbenzene;tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine;1,3-ditert-butylbicyclo[1.1.1]pentane;1,2-ditert-butylcyclopropane;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;octadecakis(2,2-dimethylpropane);furan;methane;pyridine;pyrimidine;thiophene.

Molecular Properties

Compound Name1-tert-butylazetidine;tert-butylbenzene;tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine;1,3-ditert-butylbicyclo[1.1.1]pentane;1,2-ditert-butylcyclopropane;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;octadecakis(2,2-dimethylpropane);furan;methane;pyridine;pyrimidine;thiophene
PubChem CID159904368
Molecular FormulaC251H510N14OS
Molecular Weight3773.00 g/mol
Exact Mass3770.00
IUPAC Name1-tert-butylazetidine;tert-butylbenzene;tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine;1,3-ditert-butylbicyclo[1.1.1]pentane;1,2-ditert-butylcyclopropane;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;octadecakis(2,2-dimethylpropane);furan;methane;pyridine;pyrimidine;thiophene
SMILESC.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)C.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)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C12CC(C(C)(C)C)(C1)C2.CC(C)(C)C1CC1C(C)(C)C.CC(C)(C)C1CCC1.CC(C)(C)C1CCCC1.CC(C)(C)C1CCCCC1.CC(C)(C)N1CCC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCN(C(C)(C)C)CC1.CC(C)(C)N1CCN(C(C)(C)C)CC1.CC(C)(C)N1CCNCC1.CC(C)(C)N1CCc2ccccc2C1.CC(C)(C)N1Cc2ccccc2C1.CC(C)(C)c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cncnc1
InChIInChI=1S/C13H28N2.C13H19N.C13H24.C12H26N2.C12H17N.C11H22.C10H20.C10H14.C9H19N.C9H18.C8H18N2.C8H17N.C8H16.C7H15N.C5H5N.18C5H12.C4H4N2.C4H4O.C4H4S.CH4/c1-12(2,3)14-8-7-9-15(11-10-14)13(4,5)6;1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14;1-10(2,3)12-7-13(8-12,9-12)11(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6;1-12(2,3)13-8-10-6-4-5-7-11(10)9-13;1-10(2,3)8-7-9(8)11(4,5)6;2*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)10-7-5-4-6-8-10;1-9(2,3)8-6-4-5-7-8;1-8(2,3)10-6-4-9-5-7-10;1-8(2,3)9-6-4-5-7-9;1-8(2,3)7-5-4-6-7;1-7(2,3)8-5-4-6-8;1-2-4-6-5-3-1;18*1-5(2,3)4;1-2-5-4-6-3-1;2*1-2-4-5-3-1;/h7-11H2,1-6H3;4-7H,8-10H2,1-3H3;7-9H2,1-6H3;7-10H2,1-6H3;4-7H,8-9H2,1-3H3;8-9H,7H2,1-6H3;9H,4-8H2,1-3H3;4-8H,1-3H3;4-8H2,1-3H3;8H,4-7H2,1-3H3;9H,4-7H2,1-3H3;4-7H2,1-3H3;7H,4-6H2,1-3H3;4-6H2,1-3H3;1-5H;18*1-4H3;1-4H;2*1-4H;1H4
InChIKeyNWJIWRUNFDBDPQ-UHFFFAOYSA-N
XLogP79.55
TPSA96.24 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms267
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003773.00
LogP ≤ 579.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze 1-tert-butylazetidine;tert-butylbenzene;tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine;1,3-ditert-butylbicyclo[1.1.1]pentane;1,2-ditert-butylcyclopropane;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;octadecakis(2,2-dimethylpropane);furan;methane;pyridine;pyrimidine;thiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylazetidine;tert-butylbenzene;tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine;1,3-ditert-butylbicyclo[1.1.1]pentane;1,2-ditert-butylcyclopropane;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;octadecakis(2,2-dimethylpropane);furan;methane;pyridine;pyrimidine;thiophene?
The IUPAC name of 1-tert-butylazetidine;tert-butylbenzene;tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine;1,3-ditert-butylbicyclo[1.1.1]pentane;1,2-ditert-butylcyclopropane;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;octadecakis(2,2-dimethylpropane);furan;methane;pyridine;pyrimidine;thiophene (CID 159904368) is 1-tert-butylazetidine;tert-butylbenzene;tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine;1,3-ditert-butylbicyclo[1.1.1]pentane;1,2-ditert-butylcyclopropane;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;octadecakis(2,2-dimethylpropane);furan;methane;pyridine;pyrimidine;thiophene.
What is the SMILES notation for 1-tert-butylazetidine;tert-butylbenzene;tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine;1,3-ditert-butylbicyclo[1.1.1]pentane;1,2-ditert-butylcyclopropane;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;octadecakis(2,2-dimethylpropane);furan;methane;pyridine;pyrimidine;thiophene?
The canonical SMILES for 1-tert-butylazetidine;tert-butylbenzene;tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine;1,3-ditert-butylbicyclo[1.1.1]pentane;1,2-ditert-butylcyclopropane;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;octadecakis(2,2-dimethylpropane);furan;methane;pyridine;pyrimidine;thiophene is C.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)C.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)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C12CC(C(C)(C)C)(C1)C2.CC(C)(C)C1CC1C(C)(C)C.CC(C)(C)C1CCC1.CC(C)(C)C1CCCC1.CC(C)(C)C1CCCCC1.CC(C)(C)N1CCC1.CC(C)(C)N1CCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCN(C(C)(C)C)CC1.CC(C)(C)N1CCN(C(C)(C)C)CC1.CC(C)(C)N1CCNCC1.CC(C)(C)N1CCc2ccccc2C1.CC(C)(C)N1Cc2ccccc2C1.CC(C)(C)c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cncnc1.
What is the InChIKey of 1-tert-butylazetidine;tert-butylbenzene;tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine;1,3-ditert-butylbicyclo[1.1.1]pentane;1,2-ditert-butylcyclopropane;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;octadecakis(2,2-dimethylpropane);furan;methane;pyridine;pyrimidine;thiophene?
The InChIKey is NWJIWRUNFDBDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2.C13H19N.C13H24.C12H26N2.C12H17N.C11H22.C10H20.C10H14.C9H19N.C9H18.C8H18N2.C8H17N.C8H16.C7H15N.C5H5N.18C5H12.C4H4N2.C4H4O.C4H4S.CH4/c1-12(2,3)14-8-7-9-15(11-10-14)13(4,5)6;1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14;1-10(2,3)12-7-13(8-12,9-12)11(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6;1-12(2,3)13-8-10-6-4-5-7-11(10)9-13;1-10(2,3)8-7-9(8)11(4,5)6;2*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)10-7-5-4-6-8-10;1-9(2,3)8-6-4-5-7-8;1-8(2,3)10-6-4-9-5-7-10;1-8(2,3)9-6-4-5-7-9;1-8(2,3)7-5-4-6-7;1-7(2,3)8-5-4-6-8;1-2-4-6-5-3-1;18*1-5(2,3)4;1-2-5-4-6-3-1;2*1-2-4-5-3-1;/h7-11H2,1-6H3;4-7H,8-10H2,1-3H3;7-9H2,1-6H3;7-10H2,1-6H3;4-7H,8-9H2,1-3H3;8-9H,7H2,1-6H3;9H,4-8H2,1-3H3;4-8H,1-3H3;4-8H2,1-3H3;8H,4-7H2,1-3H3;9H,4-7H2,1-3H3;4-7H2,1-3H3;7H,4-6H2,1-3H3;4-6H2,1-3H3;1-5H;18*1-4H3;1-4H;2*1-4H;1H4.
What are the key properties of 1-tert-butylazetidine;tert-butylbenzene;tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine;1,3-ditert-butylbicyclo[1.1.1]pentane;1,2-ditert-butylcyclopropane;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;octadecakis(2,2-dimethylpropane);furan;methane;pyridine;pyrimidine;thiophene?
1-tert-butylazetidine;tert-butylbenzene;tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine;1,3-ditert-butylbicyclo[1.1.1]pentane;1,2-ditert-butylcyclopropane;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;octadecakis(2,2-dimethylpropane);furan;methane;pyridine;pyrimidine;thiophene has a molecular weight of 3773.00 g/mol, XLogP of 79.55, 0 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylazetidine;tert-butylbenzene;tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine;1,3-ditert-butylbicyclo[1.1.1]pentane;1,2-ditert-butylcyclopropane;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;octadecakis(2,2-dimethylpropane);furan;methane;pyridine;pyrimidine;thiophene is sourced from PubChem (CID 159904368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).