2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole;3,3-dimethylbutan-2-one;2,2-dimethyl-1-phenylpropan-1-one;undecakis(2,2-dimethylpropane);2,2-dimethylpropanenitrile;ethane;10H-phenanthren-9-one;phenanthridine;1,10-phenanthroline;pyridine;quinoline

C183H272N12O4S — CID 157342493

About 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole;3,3-dimethylbutan-2-one;2,2-dimethyl-1-phenylpropan-1-one;undecakis(2,2-dimethylpropane);2,2-dimethylpropanenitrile;ethane;10H-phenanthren-9-one;phenanthridine;1,10-phenanthroline;pyridine;quinoline

2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole;3,3-dimethylbutan-2-one;2,2-dimethyl-1-phenylpropan-1-one;undecakis(2,2-dimethylpropane);2,2-dimethylpropanenitrile;ethane;10H-phenanthren-9-one;phenanthridine;1,10-phenanthroline;pyridine;quinoline (PubChem CID 157342493) has the molecular formula C183H272N12O4S and a molecular weight of 2736.34 g/mol. Its IUPAC name is 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole;3,3-dimethylbutan-2-one;2,2-dimethyl-1-phenylpropan-1-one;undecakis(2,2-dimethylpropane);2,2-dimethylpropanenitrile;ethane;10H-phenanthren-9-one;phenanthridine;1,10-phenanthroline;pyridine;quinoline.

Molecular Properties

• Compound Name: 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole;3,3-dimethylbutan-2-one;2,2-dimethyl-1-phenylpropan-1-one;undecakis(2,2-dimethylpropane);2,2-dimethylpropanenitrile;ethane;10H-phenanthren-9-one;phenanthridine;1,10-phenanthroline;pyridine;quinoline
• PubChem CID: 157342493
• Molecular Formula: C183H272N12O4S
• Molecular Weight: 2736.34 g/mol
• Exact Mass: 2734.12
• IUPAC Name: 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole;3,3-dimethylbutan-2-one;2,2-dimethyl-1-phenylpropan-1-one;undecakis(2,2-dimethylpropane);2,2-dimethylpropanenitrile;ethane;10H-phenanthren-9-one;phenanthridine;1,10-phenanthroline;pyridine;quinoline
• SMILES: CC.CC(=O)C(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#N.CC(C)(C)C(=O)c1ccccc1.CC(C)(C)c1nc2ccccc2n1-c1ccccc1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.Cc1nc2ccccc2n1C(C)(C)C.O=C1Cc2ccccc2-c2ccccc21.c1ccc2c(c1)cnc1ccccc12.c1ccc2ncccc2c1.c1ccncc1.c1cnc2c(c1)ccc1cccnc12
• InChI: InChI=1S/C17H18N2.C14H10O.C13H9N.C12H8N2.C12H16N2.C11H13NO.C11H13NS.C11H14O.C9H7N.C6H12O.C5H5N.C5H9N.11C5H12.C2H6/c1-17(2,3)16-18-14-11-7-8-12-15(14)19(16)13-9-5-4-6-10-13;15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14;1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-9-13-10-7-5-6-8-11(10)14(9)12(2,3)4;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-11(2,3)10(12)9-7-5-4-6-8-9;1-2-6-9-8(4-1)5-3-7-10-9;1-5(7)6(2,3)4;1-2-4-6-5-3-1;1-5(2,3)4-6;11*1-5(2,3)4;1-2/h4-12H,1-3H3;1-8H,9H2;1-9H;1-8H;5-8H,1-4H3;2*4-7H,1-3H3;4-8H,1-3H3;1-7H;1-4H3;1-5H;1-3H3;11*1-4H3;1-2H3
• InChIKey: BGOGUARWQVNKQQ-UHFFFAOYSA-N
• XLogP: 56.42
• TPSA: 214.01 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2736.34
LogP ≤ 5	56.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole;3,3-dimethylbutan-2-one;2,2-dimethyl-1-phenylpropan-1-one;undecakis(2,2-dimethylpropane);2,2-dimethylpropanenitrile;ethane;10H-phenanthren-9-one;phenanthridine;1,10-phenanthroline;pyridine;quinoline?

The IUPAC name of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole;3,3-dimethylbutan-2-one;2,2-dimethyl-1-phenylpropan-1-one;undecakis(2,2-dimethylpropane);2,2-dimethylpropanenitrile;ethane;10H-phenanthren-9-one;phenanthridine;1,10-phenanthroline;pyridine;quinoline (CID 157342493) is 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole;3,3-dimethylbutan-2-one;2,2-dimethyl-1-phenylpropan-1-one;undecakis(2,2-dimethylpropane);2,2-dimethylpropanenitrile;ethane;10H-phenanthren-9-one;phenanthridine;1,10-phenanthroline;pyridine;quinoline.

What is the SMILES notation for 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole;3,3-dimethylbutan-2-one;2,2-dimethyl-1-phenylpropan-1-one;undecakis(2,2-dimethylpropane);2,2-dimethylpropanenitrile;ethane;10H-phenanthren-9-one;phenanthridine;1,10-phenanthroline;pyridine;quinoline?

The canonical SMILES for 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole;3,3-dimethylbutan-2-one;2,2-dimethyl-1-phenylpropan-1-one;undecakis(2,2-dimethylpropane);2,2-dimethylpropanenitrile;ethane;10H-phenanthren-9-one;phenanthridine;1,10-phenanthroline;pyridine;quinoline is CC.CC(=O)C(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#N.CC(C)(C)C(=O)c1ccccc1.CC(C)(C)c1nc2ccccc2n1-c1ccccc1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.Cc1nc2ccccc2n1C(C)(C)C.O=C1Cc2ccccc2-c2ccccc21.c1ccc2c(c1)cnc1ccccc12.c1ccc2ncccc2c1.c1ccncc1.c1cnc2c(c1)ccc1cccnc12.

What is the InChIKey of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole;3,3-dimethylbutan-2-one;2,2-dimethyl-1-phenylpropan-1-one;undecakis(2,2-dimethylpropane);2,2-dimethylpropanenitrile;ethane;10H-phenanthren-9-one;phenanthridine;1,10-phenanthroline;pyridine;quinoline?

The InChIKey is BGOGUARWQVNKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2.C14H10O.C13H9N.C12H8N2.C12H16N2.C11H13NO.C11H13NS.C11H14O.C9H7N.C6H12O.C5H5N.C5H9N.11C5H12.C2H6/c1-17(2,3)16-18-14-11-7-8-12-15(14)19(16)13-9-5-4-6-10-13;15-14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14;1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;1-9-13-10-7-5-6-8-11(10)14(9)12(2,3)4;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-11(2,3)10(12)9-7-5-4-6-8-9;1-2-6-9-8(4-1)5-3-7-10-9;1-5(7)6(2,3)4;1-2-4-6-5-3-1;1-5(2,3)4-6;11*1-5(2,3)4;1-2/h4-12H,1-3H3;1-8H,9H2;1-9H;1-8H;5-8H,1-4H3;2*4-7H,1-3H3;4-8H,1-3H3;1-7H;1-4H3;1-5H;1-3H3;11*1-4H3;1-2H3.

What are the key properties of 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole;3,3-dimethylbutan-2-one;2,2-dimethyl-1-phenylpropan-1-one;undecakis(2,2-dimethylpropane);2,2-dimethylpropanenitrile;ethane;10H-phenanthren-9-one;phenanthridine;1,10-phenanthroline;pyridine;quinoline?

2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole;3,3-dimethylbutan-2-one;2,2-dimethyl-1-phenylpropan-1-one;undecakis(2,2-dimethylpropane);2,2-dimethylpropanenitrile;ethane;10H-phenanthren-9-one;phenanthridine;1,10-phenanthroline;pyridine;quinoline has a molecular weight of 2736.34 g/mol, XLogP of 56.42, 2 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;1-tert-butyl-2-methylbenzimidazole;2-tert-butyl-1-phenylbenzimidazole;3,3-dimethylbutan-2-one;2,2-dimethyl-1-phenylpropan-1-one;undecakis(2,2-dimethylpropane);2,2-dimethylpropanenitrile;ethane;10H-phenanthren-9-one;phenanthridine;1,10-phenanthroline;pyridine;quinoline is sourced from PubChem (CID 157342493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).