benzene;2-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-tert-butyl-1,3-benzoxazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1H-quinolin-4-one;2-tert-butyl-1,4,5-trimethylbenzimidazole;N,N-dimethylethanamine;tris(N,N-dimethylmethanamine);hexakis(2,2-dimethylpropane);ethane;1H-indole;methane;tris(2-methylpropane);6-methyl-2-propan-2-yl-1H-benzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;pyridazine;bis(pyridine);1,2,5-thiadiazole;1,5,6-trimethyl-2-propan-2-ylbenzimidazole

C223H414N24O3S — CID 157144079

About benzene;2-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-tert-butyl-1,3-benzoxazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1H-quinolin-4-one;2-tert-butyl-1,4,5-trimethylbenzimidazole;N,N-dimethylethanamine;tris(N,N-dimethylmethanamine);hexakis(2,2-dimethylpropane);ethane;1H-indole;methane;tris(2-methylpropane);6-methyl-2-propan-2-yl-1H-benzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;pyridazine;bis(pyridine);1,2,5-thiadiazole;1,5,6-trimethyl-2-propan-2-ylbenzimidazole

benzene;2-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-tert-butyl-1,3-benzoxazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1H-quinolin-4-one;2-tert-butyl-1,4,5-trimethylbenzimidazole;N,N-dimethylethanamine;tris(N,N-dimethylmethanamine);hexakis(2,2-dimethylpropane);ethane;1H-indole;methane;tris(2-methylpropane);6-methyl-2-propan-2-yl-1H-benzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;pyridazine;bis(pyridine);1,2,5-thiadiazole;1,5,6-trimethyl-2-propan-2-ylbenzimidazole (PubChem CID 157144079) has the molecular formula C223H414N24O3S and a molecular weight of 3512.00 g/mol. Its IUPAC name is benzene;2-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-tert-butyl-1,3-benzoxazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1H-quinolin-4-one;2-tert-butyl-1,4,5-trimethylbenzimidazole;N,N-dimethylethanamine;tris(N,N-dimethylmethanamine);hexakis(2,2-dimethylpropane);ethane;1H-indole;methane;tris(2-methylpropane);6-methyl-2-propan-2-yl-1H-benzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;pyridazine;bis(pyridine);1,2,5-thiadiazole;1,5,6-trimethyl-2-propan-2-ylbenzimidazole.

Molecular Properties

• Compound Name: benzene;2-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-tert-butyl-1,3-benzoxazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1H-quinolin-4-one;2-tert-butyl-1,4,5-trimethylbenzimidazole;N,N-dimethylethanamine;tris(N,N-dimethylmethanamine);hexakis(2,2-dimethylpropane);ethane;1H-indole;methane;tris(2-methylpropane);6-methyl-2-propan-2-yl-1H-benzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;pyridazine;bis(pyridine);1,2,5-thiadiazole;1,5,6-trimethyl-2-propan-2-ylbenzimidazole
• PubChem CID: 157144079
• Molecular Formula: C223H414N24O3S
• Molecular Weight: 3512.00 g/mol
• Exact Mass: 3509.27
• IUPAC Name: benzene;2-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-tert-butyl-1,3-benzoxazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1H-quinolin-4-one;2-tert-butyl-1,4,5-trimethylbenzimidazole;N,N-dimethylethanamine;tris(N,N-dimethylmethanamine);hexakis(2,2-dimethylpropane);ethane;1H-indole;methane;tris(2-methylpropane);6-methyl-2-propan-2-yl-1H-benzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;pyridazine;bis(pyridine);1,2,5-thiadiazole;1,5,6-trimethyl-2-propan-2-ylbenzimidazole
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.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)N1CC2CCCC2C1.CC(C)(C)c1cc(=O)c2ccccc2[nH]1.CC(C)(C)c1ccon1.CC(C)(C)c1nc2ccccc2o1.CC(C)C.CC(C)C.CC(C)C.CCN(C)C.CN(C)C.CN(C)C.CN(C)C.Cc1cc2nc(C(C)C)n(C)c2cc1C.Cc1ccc2c(nc(C(C)(C)C)n2C)c1C.Cc1ccc2nc(C(C)C)[nH]c2c1.Cc1cnc2nc(C(C)C)[nH]c2c1.c1ccc2[nH]ccc2c1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccnnc1.c1cnsn1
• InChI: InChI=1S/C14H20N2.C13H18N2.C13H15NO.C11H14N2.C11H13NO.C11H21N.C10H13N3.C8H7N.C7H11NO.4C6H6.2C5H5N.6C5H12.C4H4N2.C4H11N.3C4H10.3C3H9N.C2H2N2S.9C2H6.12CH4/c1-9-7-8-11-12(10(9)2)15-13(16(11)6)14(3,4)5;1-8(2)13-14-11-6-9(3)10(4)7-12(11)15(13)5;1-13(2,3)12-8-11(15)9-6-4-5-7-10(9)14-12;1-7(2)11-12-9-5-4-8(3)6-10(9)13-11;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-11(2,3)12-7-9-5-4-6-10(9)8-12;1-6(2)9-12-8-4-7(3)5-11-10(8)13-9;1-2-4-8-7(3-1)5-6-9-8;1-7(2,3)6-4-5-9-8-6;6*1-2-4-6-5-3-1;6*1-5(2,3)4;1-2-4-6-5-3-1;1-4-5(2)3;6*1-4(2)3;1-2-4-5-3-1;9*1-2;;;;;;;;;;;;/h7-8H,1-6H3;6-8H,1-5H3;4-8H,1-3H3,(H,14,15);4-7H,1-3H3,(H,12,13);4-7H,1-3H3;9-10H,4-8H2,1-3H3;4-6H,1-3H3,(H,11,12,13);1-6,9H;4-5H,1-3H3;4*1-6H;2*1-5H;6*1-4H3;1-4H;4H2,1-3H3;3*4H,1-3H3;3*1-3H3;1-2H;9*1-2H3;12*1H4
• InChIKey: AKMZFYRJVVLILJ-UHFFFAOYSA-N
• XLogP: 69.99
• TPSA: 300.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 4
• Heavy Atoms: 251
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3512.00
LogP ≤ 5	69.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of benzene;2-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-tert-butyl-1,3-benzoxazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1H-quinolin-4-one;2-tert-butyl-1,4,5-trimethylbenzimidazole;N,N-dimethylethanamine;tris(N,N-dimethylmethanamine);hexakis(2,2-dimethylpropane);ethane;1H-indole;methane;tris(2-methylpropane);6-methyl-2-propan-2-yl-1H-benzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;pyridazine;bis(pyridine);1,2,5-thiadiazole;1,5,6-trimethyl-2-propan-2-ylbenzimidazole?

The IUPAC name of benzene;2-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-tert-butyl-1,3-benzoxazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1H-quinolin-4-one;2-tert-butyl-1,4,5-trimethylbenzimidazole;N,N-dimethylethanamine;tris(N,N-dimethylmethanamine);hexakis(2,2-dimethylpropane);ethane;1H-indole;methane;tris(2-methylpropane);6-methyl-2-propan-2-yl-1H-benzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;pyridazine;bis(pyridine);1,2,5-thiadiazole;1,5,6-trimethyl-2-propan-2-ylbenzimidazole (CID 157144079) is benzene;2-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-tert-butyl-1,3-benzoxazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1H-quinolin-4-one;2-tert-butyl-1,4,5-trimethylbenzimidazole;N,N-dimethylethanamine;tris(N,N-dimethylmethanamine);hexakis(2,2-dimethylpropane);ethane;1H-indole;methane;tris(2-methylpropane);6-methyl-2-propan-2-yl-1H-benzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;pyridazine;bis(pyridine);1,2,5-thiadiazole;1,5,6-trimethyl-2-propan-2-ylbenzimidazole.

What is the SMILES notation for benzene;2-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-tert-butyl-1,3-benzoxazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1H-quinolin-4-one;2-tert-butyl-1,4,5-trimethylbenzimidazole;N,N-dimethylethanamine;tris(N,N-dimethylmethanamine);hexakis(2,2-dimethylpropane);ethane;1H-indole;methane;tris(2-methylpropane);6-methyl-2-propan-2-yl-1H-benzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;pyridazine;bis(pyridine);1,2,5-thiadiazole;1,5,6-trimethyl-2-propan-2-ylbenzimidazole?

The canonical SMILES for benzene;2-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-tert-butyl-1,3-benzoxazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1H-quinolin-4-one;2-tert-butyl-1,4,5-trimethylbenzimidazole;N,N-dimethylethanamine;tris(N,N-dimethylmethanamine);hexakis(2,2-dimethylpropane);ethane;1H-indole;methane;tris(2-methylpropane);6-methyl-2-propan-2-yl-1H-benzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;pyridazine;bis(pyridine);1,2,5-thiadiazole;1,5,6-trimethyl-2-propan-2-ylbenzimidazole is C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CC.CC.CC.CC.CC.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)N1CC2CCCC2C1.CC(C)(C)c1cc(=O)c2ccccc2[nH]1.CC(C)(C)c1ccon1.CC(C)(C)c1nc2ccccc2o1.CC(C)C.CC(C)C.CC(C)C.CCN(C)C.CN(C)C.CN(C)C.CN(C)C.Cc1cc2nc(C(C)C)n(C)c2cc1C.Cc1ccc2c(nc(C(C)(C)C)n2C)c1C.Cc1ccc2nc(C(C)C)[nH]c2c1.Cc1cnc2nc(C(C)C)[nH]c2c1.c1ccc2[nH]ccc2c1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccnnc1.c1cnsn1.

What is the InChIKey of benzene;2-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-tert-butyl-1,3-benzoxazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1H-quinolin-4-one;2-tert-butyl-1,4,5-trimethylbenzimidazole;N,N-dimethylethanamine;tris(N,N-dimethylmethanamine);hexakis(2,2-dimethylpropane);ethane;1H-indole;methane;tris(2-methylpropane);6-methyl-2-propan-2-yl-1H-benzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;pyridazine;bis(pyridine);1,2,5-thiadiazole;1,5,6-trimethyl-2-propan-2-ylbenzimidazole?

The InChIKey is AKMZFYRJVVLILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2.C13H18N2.C13H15NO.C11H14N2.C11H13NO.C11H21N.C10H13N3.C8H7N.C7H11NO.4C6H6.2C5H5N.6C5H12.C4H4N2.C4H11N.3C4H10.3C3H9N.C2H2N2S.9C2H6.12CH4/c1-9-7-8-11-12(10(9)2)15-13(16(11)6)14(3,4)5;1-8(2)13-14-11-6-9(3)10(4)7-12(11)15(13)5;1-13(2,3)12-8-11(15)9-6-4-5-7-10(9)14-12;1-7(2)11-12-9-5-4-8(3)6-10(9)13-11;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-11(2,3)12-7-9-5-4-6-10(9)8-12;1-6(2)9-12-8-4-7(3)5-11-10(8)13-9;1-2-4-8-7(3-1)5-6-9-8;1-7(2,3)6-4-5-9-8-6;6*1-2-4-6-5-3-1;6*1-5(2,3)4;1-2-4-6-5-3-1;1-4-5(2)3;6*1-4(2)3;1-2-4-5-3-1;9*1-2;;;;;;;;;;;;/h7-8H,1-6H3;6-8H,1-5H3;4-8H,1-3H3,(H,14,15);4-7H,1-3H3,(H,12,13);4-7H,1-3H3;9-10H,4-8H2,1-3H3;4-6H,1-3H3,(H,11,12,13);1-6,9H;4-5H,1-3H3;4*1-6H;2*1-5H;6*1-4H3;1-4H;4H2,1-3H3;3*4H,1-3H3;3*1-3H3;1-2H;9*1-2H3;12*1H4.

What are the key properties of benzene;2-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-tert-butyl-1,3-benzoxazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1H-quinolin-4-one;2-tert-butyl-1,4,5-trimethylbenzimidazole;N,N-dimethylethanamine;tris(N,N-dimethylmethanamine);hexakis(2,2-dimethylpropane);ethane;1H-indole;methane;tris(2-methylpropane);6-methyl-2-propan-2-yl-1H-benzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;pyridazine;bis(pyridine);1,2,5-thiadiazole;1,5,6-trimethyl-2-propan-2-ylbenzimidazole?

benzene;2-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-tert-butyl-1,3-benzoxazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1H-quinolin-4-one;2-tert-butyl-1,4,5-trimethylbenzimidazole;N,N-dimethylethanamine;tris(N,N-dimethylmethanamine);hexakis(2,2-dimethylpropane);ethane;1H-indole;methane;tris(2-methylpropane);6-methyl-2-propan-2-yl-1H-benzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;pyridazine;bis(pyridine);1,2,5-thiadiazole;1,5,6-trimethyl-2-propan-2-ylbenzimidazole has a molecular weight of 3512.00 g/mol, XLogP of 69.99, 4 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;2-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;2-tert-butyl-1,3-benzoxazole;3-tert-butyl-1,2-oxazole;2-tert-butyl-1H-quinolin-4-one;2-tert-butyl-1,4,5-trimethylbenzimidazole;N,N-dimethylethanamine;tris(N,N-dimethylmethanamine);hexakis(2,2-dimethylpropane);ethane;1H-indole;methane;tris(2-methylpropane);6-methyl-2-propan-2-yl-1H-benzimidazole;6-methyl-2-propan-2-yl-1H-imidazo[4,5-b]pyridine;pyridazine;bis(pyridine);1,2,5-thiadiazole;1,5,6-trimethyl-2-propan-2-ylbenzimidazole is sourced from PubChem (CID 157144079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).