cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine

C169H204N12S4 — CID 159516909

About cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine

cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine (PubChem CID 159516909) has the molecular formula C169H204N12S4 and a molecular weight of 2531.84 g/mol. Its IUPAC name is cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine.

Molecular Properties

• Compound Name: cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine
• PubChem CID: 159516909
• Molecular Formula: C169H204N12S4
• Molecular Weight: 2531.84 g/mol
• Exact Mass: 2529.52
• IUPAC Name: cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine
• SMILES: CC(C)c1ccc2[nH]ccc2c1.CC(C)c1ccc2c(c1)C=CC2.CC(C)c1ccc2cc[nH]c2c1.CC(C)c1ccc2cc[nH]c2c1.CC(C)c1ccc2ccccc2c1.CC(C)c1ccc2ccsc2c1.CC(C)c1ccc2ccsc2c1.CC(C)c1ccc2sccc2c1.CC(C)c1ccc2sccc2c1.CC(C)c1cccc2ccccc12.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncc1.CC(C)c1ccncn1.CC(C)c1cncnc1.CC(C)c1ncccn1
• InChI: InChI=1S/2C13H14.C12H14.3C11H13N.4C11H12S.C9H12.3C8H11N.3C7H10N2/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-8(2)9-3-4-11-10(7-9)5-6-12-11;2*1-8(2)10-4-3-9-5-6-12-11(9)7-10;2*1-8(2)9-3-4-11-10(7-9)5-6-12-11;2*1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-3-4-8-5-9-7;1-6(2)7-8-4-3-5-9-7/h2*3-10H,1-2H3;3,5-9H,4H2,1-2H3;3*3-8,12H,1-2H3;4*3-8H,1-2H3;3-8H,1-2H3;3*3-7H,1-2H3;3*3-6H,1-2H3
• InChIKey: MBHVSJOVMVMBGB-UHFFFAOYSA-N
• XLogP: 51.50
• TPSA: 163.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2531.84
LogP ≤ 5	51.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine?

The IUPAC name of cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine (CID 159516909) is cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine.

What is the SMILES notation for cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine?

The canonical SMILES for cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine is CC(C)c1ccc2[nH]ccc2c1.CC(C)c1ccc2c(c1)C=CC2.CC(C)c1ccc2cc[nH]c2c1.CC(C)c1ccc2cc[nH]c2c1.CC(C)c1ccc2ccccc2c1.CC(C)c1ccc2ccsc2c1.CC(C)c1ccc2ccsc2c1.CC(C)c1ccc2sccc2c1.CC(C)c1ccc2sccc2c1.CC(C)c1cccc2ccccc12.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1ccncc1.CC(C)c1ccncn1.CC(C)c1cncnc1.CC(C)c1ncccn1.

What is the InChIKey of cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine?

The InChIKey is MBHVSJOVMVMBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H14.C12H14.3C11H13N.4C11H12S.C9H12.3C8H11N.3C7H10N2/c1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-9(2)11-7-6-10-4-3-5-12(10)8-11;1-8(2)9-3-4-11-10(7-9)5-6-12-11;2*1-8(2)10-4-3-9-5-6-12-11(9)7-10;2*1-8(2)9-3-4-11-10(7-9)5-6-12-11;2*1-8(2)10-4-3-9-5-6-12-11(9)7-10;1-8(2)9-6-4-3-5-7-9;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-3-4-8-5-9-7;1-6(2)7-8-4-3-5-9-7/h2*3-10H,1-2H3;3,5-9H,4H2,1-2H3;3*3-8,12H,1-2H3;4*3-8H,1-2H3;3-8H,1-2H3;3*3-7H,1-2H3;3*3-6H,1-2H3.

What are the key properties of cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine?

cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine has a molecular weight of 2531.84 g/mol, XLogP of 51.50, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cumene;bis(5-propan-2-yl-1-benzothiophene);bis(6-propan-2-yl-1-benzothiophene);5-propan-2-yl-1H-indene;5-propan-2-yl-1H-indole;bis(6-propan-2-yl-1H-indole);1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;4-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine is sourced from PubChem (CID 159516909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).