bis(tert-butylbenzene);bis(5-tert-butyl-1H-indole);bis(6-tert-butyl-1H-indole);2-tert-butylpyrazine;3-tert-butylpyridazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butyl-1H-pyrrole

C135H188N16 — CID 157293680

About bis(tert-butylbenzene);bis(5-tert-butyl-1H-indole);bis(6-tert-butyl-1H-indole);2-tert-butylpyrazine;3-tert-butylpyridazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butyl-1H-pyrrole

bis(tert-butylbenzene);bis(5-tert-butyl-1H-indole);bis(6-tert-butyl-1H-indole);2-tert-butylpyrazine;3-tert-butylpyridazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butyl-1H-pyrrole (PubChem CID 157293680) has the molecular formula C135H188N16 and a molecular weight of 2035.10 g/mol. Its IUPAC name is bis(tert-butylbenzene);bis(5-tert-butyl-1H-indole);bis(6-tert-butyl-1H-indole);2-tert-butylpyrazine;3-tert-butylpyridazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butyl-1H-pyrrole.

Molecular Properties

• Compound Name: bis(tert-butylbenzene);bis(5-tert-butyl-1H-indole);bis(6-tert-butyl-1H-indole);2-tert-butylpyrazine;3-tert-butylpyridazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butyl-1H-pyrrole
• PubChem CID: 157293680
• Molecular Formula: C135H188N16
• Molecular Weight: 2035.10 g/mol
• Exact Mass: 2033.52
• IUPAC Name: bis(tert-butylbenzene);bis(5-tert-butyl-1H-indole);bis(6-tert-butyl-1H-indole);2-tert-butylpyrazine;3-tert-butylpyridazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butyl-1H-pyrrole
• SMILES: CC(C)(C)c1cc[nH]c1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnn1.CC(C)(C)c1cnccn1.CC(C)(C)c1cncnc1.CC(C)(C)c1ncccn1
• InChI: InChI=1S/4C12H15N.2C10H14.3C9H13N.4C8H12N2.C8H13N/c2*1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;2*1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;2*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-5-4-6-10-7-8;2*1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-10-7;1-8(2,3)7-4-5-9-6-7/h4*4-8,13H,1-3H3;2*4-8H,1-3H3;3*4-7H,1-3H3;4*4-6H,1-3H3;4-6,9H,1-3H3
• InChIKey: BBCAJMSUINMPJQ-UHFFFAOYSA-N
• XLogP: 36.38
• TPSA: 220.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2035.10
LogP ≤ 5	36.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of bis(tert-butylbenzene);bis(5-tert-butyl-1H-indole);bis(6-tert-butyl-1H-indole);2-tert-butylpyrazine;3-tert-butylpyridazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butyl-1H-pyrrole?

The IUPAC name of bis(tert-butylbenzene);bis(5-tert-butyl-1H-indole);bis(6-tert-butyl-1H-indole);2-tert-butylpyrazine;3-tert-butylpyridazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butyl-1H-pyrrole (CID 157293680) is bis(tert-butylbenzene);bis(5-tert-butyl-1H-indole);bis(6-tert-butyl-1H-indole);2-tert-butylpyrazine;3-tert-butylpyridazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butyl-1H-pyrrole.

What is the SMILES notation for bis(tert-butylbenzene);bis(5-tert-butyl-1H-indole);bis(6-tert-butyl-1H-indole);2-tert-butylpyrazine;3-tert-butylpyridazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butyl-1H-pyrrole?

The canonical SMILES for bis(tert-butylbenzene);bis(5-tert-butyl-1H-indole);bis(6-tert-butyl-1H-indole);2-tert-butylpyrazine;3-tert-butylpyridazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butyl-1H-pyrrole is CC(C)(C)c1cc[nH]c1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cccnn1.CC(C)(C)c1cnccn1.CC(C)(C)c1cncnc1.CC(C)(C)c1ncccn1.

What is the InChIKey of bis(tert-butylbenzene);bis(5-tert-butyl-1H-indole);bis(6-tert-butyl-1H-indole);2-tert-butylpyrazine;3-tert-butylpyridazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butyl-1H-pyrrole?

The InChIKey is BBCAJMSUINMPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H15N.2C10H14.3C9H13N.4C8H12N2.C8H13N/c2*1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;2*1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;2*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-5-4-6-10-7-8;2*1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-9-5-4-6-10-7;1-8(2,3)7-5-4-6-9-10-7;1-8(2,3)7-4-5-9-6-7/h4*4-8,13H,1-3H3;2*4-8H,1-3H3;3*4-7H,1-3H3;4*4-6H,1-3H3;4-6,9H,1-3H3.

What are the key properties of bis(tert-butylbenzene);bis(5-tert-butyl-1H-indole);bis(6-tert-butyl-1H-indole);2-tert-butylpyrazine;3-tert-butylpyridazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butyl-1H-pyrrole?

bis(tert-butylbenzene);bis(5-tert-butyl-1H-indole);bis(6-tert-butyl-1H-indole);2-tert-butylpyrazine;3-tert-butylpyridazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butyl-1H-pyrrole has a molecular weight of 2035.10 g/mol, XLogP of 36.38, 0 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butylbenzene);bis(5-tert-butyl-1H-indole);bis(6-tert-butyl-1H-indole);2-tert-butylpyrazine;3-tert-butylpyridazine;bis(2-tert-butylpyridine);3-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;3-tert-butyl-1H-pyrrole is sourced from PubChem (CID 157293680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).