Benzene;(2,2-dimethylpropane);imidazo[1,2-a]pyrazine;imidazo[1,2-a]pyridine;imidazo[1,5-a]pyridine;imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;imidazo[1,2-c]pyrimidine;4H-imidazole;1H-indene;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine;2H-pyrrole;3H-pyrrole;pyrrolo[1,2-c]pyrimidine;tetrazolo[1,5-a]pyridine;1,3-thiazole;[1,2,4]triazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine

C₂₄₅H₄₀₄N₄₆O₃S — CID 159967874

About Benzene;(2,2-dimethylpropane);imidazo[1,2-a]pyrazine;imidazo[1,2-a]pyridine;imidazo[1,5-a]pyridine;imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;imidazo[1,2-c]pyrimidine;4H-imidazole;1H-indene;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine;2H-pyrrole;3H-pyrrole;pyrrolo[1,2-c]pyrimidine;tetrazolo[1,5-a]pyridine;1,3-thiazole;[1,2,4]triazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine

Benzene;(2,2-dimethylpropane);imidazo[1,2-a]pyrazine;imidazo[1,2-a]pyridine;imidazo[1,5-a]pyridine;imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;imidazo[1,2-c]pyrimidine;4H-imidazole;1H-indene;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine;2H-pyrrole;3H-pyrrole;pyrrolo[1,2-c]pyrimidine;tetrazolo[1,5-a]pyridine;1,3-thiazole;[1,2,4]triazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 159967874) has the molecular formula C₂₄₅H₄₀₄N₄₆O₃S and a molecular weight of 4074.31 g/mol. Its IUPAC name is benzene;(2,2-dimethylpropane);imidazo[1,2-a]pyrazine;imidazo[1,2-a]pyridine;imidazo[1,5-a]pyridine;imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;imidazo[1,2-c]pyrimidine;4H-imidazole;1H-indene;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine;2H-pyrrole;3H-pyrrole;pyrrolo[1,2-c]pyrimidine;tetrazolo[1,5-a]pyridine;1,3-thiazole;[1,2,4]triazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

• Compound Name: Benzene;(2,2-dimethylpropane);imidazo[1,2-a]pyrazine;imidazo[1,2-a]pyridine;imidazo[1,5-a]pyridine;imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;imidazo[1,2-c]pyrimidine;4H-imidazole;1H-indene;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine;2H-pyrrole;3H-pyrrole;pyrrolo[1,2-c]pyrimidine;tetrazolo[1,5-a]pyridine;1,3-thiazole;[1,2,4]triazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine
• PubChem CID: 159967874
• Molecular Formula: C₂₄₅H₄₀₄N₄₆O₃S
• Molecular Weight: 4074.31 g/mol
• Exact Mass: 4071.26
• IUPAC Name: benzene;(2,2-dimethylpropane);imidazo[1,2-a]pyrazine;imidazo[1,2-a]pyridine;imidazo[1,5-a]pyridine;imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;imidazo[1,2-c]pyrimidine;4H-imidazole;1H-indene;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine;2H-pyrrole;3H-pyrrole;pyrrolo[1,2-c]pyrimidine;tetrazolo[1,5-a]pyridine;1,3-thiazole;[1,2,4]triazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine
• SMILES: C1=CCN=C1.C1=CN=CC1.C1=Cc2ccccc2C1.C1=NC=NC1.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)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.O=c1cccc[nH]1.c1cc2ccncn2c1.c1cc2nccn2cn1.c1ccccc1.c1ccn2ccnc2c1.c1ccn2cncc2c1.c1ccn2cnnc2c1.c1ccn2nccc2c1.c1ccn2ncnc2c1.c1ccn2nnnc2c1.c1ccncc1.c1ccnnc1.c1cn2ccnc2cn1.c1cnc2nccn2c1.c1cnccn1.c1cncnc1.c1cnn2ccnc2c1.c1cnoc1.c1cscn1.c1nnco1
• InChI: InChI=1S/C9H8.4C7H6N2.6C6H5N3.C6H6.C5H4N4.C5H5NO.C5H5N.24C5H12.3C4H4N2.2C4H5N.C3H4N2.C3H3NO.C3H3NS.C2H2N2O/c1-2-5-9-7-3-6-8(9)4-1;1-2-7-3-4-8-6-9(7)5-1;1-2-6-9-7(3-1)4-5-8-9;1-2-5-9-6-4-8-7(9)3-1;1-2-4-9-6-8-5-7(9)3-1;1-3-9-4-2-8-6(9)5-7-1;1-2-7-5-9-4-3-8-6(1)9;1-2-7-6-8-3-5-9(6)4-1;1-2-6-7-4-5-9(6)8-3-1;1-2-4-9-5-7-8-6(9)3-1;1-2-4-9-6(3-1)7-5-8-9;1-2-4-6-5-3-1;1-2-4-9-5(3-1)6-7-8-9;7-5-3-1-2-4-6-5;1-2-4-6-5-3-1;24*1-5(2,3)4;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-3-4-2-5-1/h1-6H,7H2;4*1-6H;6*1-5H;1-6H;1-4H;1-4H,(H,6,7);1-5H;24*1-4H3;3*1-4H;1,3-4H,2H2;1-3H,4H2;1,3H,2H2;2*1-3H;1-2H
• InChIKey: OEDYGUYKCBQAIF-UHFFFAOYSA-N
• XLogP: 69.51
• TPSA: 543.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 49
• Heavy Atoms: 295
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4074.31
LogP ≤ 5	69.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	49

Frequently Asked Questions

What is the IUPAC name of Benzene;(2,2-dimethylpropane);imidazo[1,2-a]pyrazine;imidazo[1,2-a]pyridine;imidazo[1,5-a]pyridine;imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;imidazo[1,2-c]pyrimidine;4H-imidazole;1H-indene;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine;2H-pyrrole;3H-pyrrole;pyrrolo[1,2-c]pyrimidine;tetrazolo[1,5-a]pyridine;1,3-thiazole;[1,2,4]triazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine?

The IUPAC name of Benzene;(2,2-dimethylpropane);imidazo[1,2-a]pyrazine;imidazo[1,2-a]pyridine;imidazo[1,5-a]pyridine;imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;imidazo[1,2-c]pyrimidine;4H-imidazole;1H-indene;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine;2H-pyrrole;3H-pyrrole;pyrrolo[1,2-c]pyrimidine;tetrazolo[1,5-a]pyridine;1,3-thiazole;[1,2,4]triazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine (CID 159967874) is benzene;(2,2-dimethylpropane);imidazo[1,2-a]pyrazine;imidazo[1,2-a]pyridine;imidazo[1,5-a]pyridine;imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;imidazo[1,2-c]pyrimidine;4H-imidazole;1H-indene;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine;2H-pyrrole;3H-pyrrole;pyrrolo[1,2-c]pyrimidine;tetrazolo[1,5-a]pyridine;1,3-thiazole;[1,2,4]triazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine.

What is the SMILES notation for Benzene;(2,2-dimethylpropane);imidazo[1,2-a]pyrazine;imidazo[1,2-a]pyridine;imidazo[1,5-a]pyridine;imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;imidazo[1,2-c]pyrimidine;4H-imidazole;1H-indene;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine;2H-pyrrole;3H-pyrrole;pyrrolo[1,2-c]pyrimidine;tetrazolo[1,5-a]pyridine;1,3-thiazole;[1,2,4]triazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine?

The canonical SMILES for Benzene;(2,2-dimethylpropane);imidazo[1,2-a]pyrazine;imidazo[1,2-a]pyridine;imidazo[1,5-a]pyridine;imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;imidazo[1,2-c]pyrimidine;4H-imidazole;1H-indene;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine;2H-pyrrole;3H-pyrrole;pyrrolo[1,2-c]pyrimidine;tetrazolo[1,5-a]pyridine;1,3-thiazole;[1,2,4]triazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine is C1=CCN=C1.C1=CN=CC1.C1=Cc2ccccc2C1.C1=NC=NC1.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)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.O=c1cccc[nH]1.c1cc2ccncn2c1.c1cc2nccn2cn1.c1ccccc1.c1ccn2ccnc2c1.c1ccn2cncc2c1.c1ccn2cnnc2c1.c1ccn2nccc2c1.c1ccn2ncnc2c1.c1ccn2nnnc2c1.c1ccncc1.c1ccnnc1.c1cn2ccnc2cn1.c1cnc2nccn2c1.c1cnccn1.c1cncnc1.c1cnn2ccnc2c1.c1cnoc1.c1cscn1.c1nnco1.

What is the InChIKey of Benzene;(2,2-dimethylpropane);imidazo[1,2-a]pyrazine;imidazo[1,2-a]pyridine;imidazo[1,5-a]pyridine;imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;imidazo[1,2-c]pyrimidine;4H-imidazole;1H-indene;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine;2H-pyrrole;3H-pyrrole;pyrrolo[1,2-c]pyrimidine;tetrazolo[1,5-a]pyridine;1,3-thiazole;[1,2,4]triazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine?

The InChIKey is OEDYGUYKCBQAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8.4C7H6N2.6C6H5N3.C6H6.C5H4N4.C5H5NO.C5H5N.24C5H12.3C4H4N2.2C4H5N.C3H4N2.C3H3NO.C3H3NS.C2H2N2O/c1-2-5-9-7-3-6-8(9)4-1;1-2-7-3-4-8-6-9(7)5-1;1-2-6-9-7(3-1)4-5-8-9;1-2-5-9-6-4-8-7(9)3-1;1-2-4-9-6-8-5-7(9)3-1;1-3-9-4-2-8-6(9)5-7-1;1-2-7-5-9-4-3-8-6(1)9;1-2-7-6-8-3-5-9(6)4-1;1-2-6-7-4-5-9(6)8-3-1;1-2-4-9-5-7-8-6(9)3-1;1-2-4-9-6(3-1)7-5-8-9;1-2-4-6-5-3-1;1-2-4-9-5(3-1)6-7-8-9;7-5-3-1-2-4-6-5;1-2-4-6-5-3-1;24*1-5(2,3)4;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-3-4-2-5-1/h1-6H,7H2;4*1-6H;6*1-5H;1-6H;1-4H;1-4H,(H,6,7);1-5H;24*1-4H3;3*1-4H;1,3-4H,2H2;1-3H,4H2;1,3H,2H2;2*1-3H;1-2H.

What are the key properties of Benzene;(2,2-dimethylpropane);imidazo[1,2-a]pyrazine;imidazo[1,2-a]pyridine;imidazo[1,5-a]pyridine;imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;imidazo[1,2-c]pyrimidine;4H-imidazole;1H-indene;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine;2H-pyrrole;3H-pyrrole;pyrrolo[1,2-c]pyrimidine;tetrazolo[1,5-a]pyridine;1,3-thiazole;[1,2,4]triazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine?

Benzene;(2,2-dimethylpropane);imidazo[1,2-a]pyrazine;imidazo[1,2-a]pyridine;imidazo[1,5-a]pyridine;imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;imidazo[1,2-c]pyrimidine;4H-imidazole;1H-indene;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine;2H-pyrrole;3H-pyrrole;pyrrolo[1,2-c]pyrimidine;tetrazolo[1,5-a]pyridine;1,3-thiazole;[1,2,4]triazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 4074.31 g/mol, XLogP of 69.51, 0 rotatable bonds, 1 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for Benzene;(2,2-dimethylpropane);imidazo[1,2-a]pyrazine;imidazo[1,2-a]pyridine;imidazo[1,5-a]pyridine;imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;imidazo[1,2-c]pyrimidine;4H-imidazole;1H-indene;1,3,4-oxadiazole;1,2-oxazole;pyrazine;pyrazolo[1,5-a]pyridine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine;2H-pyrrole;3H-pyrrole;pyrrolo[1,2-c]pyrimidine;tetrazolo[1,5-a]pyridine;1,3-thiazole;[1,2,4]triazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 159967874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159967874 — identifiers, structure, computed properties (public domain)

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