bis(1-bromo-2-propan-2-ylbenzene);1-chloro-2-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)

C97H126Br2ClF — CID 167640480

About bis(1-bromo-2-propan-2-ylbenzene);1-chloro-2-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)

bis(1-bromo-2-propan-2-ylbenzene);1-chloro-2-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene) (PubChem CID 167640480) has the molecular formula C97H126Br2ClF and a molecular weight of 1506.33 g/mol. Its IUPAC name is bis(1-bromo-2-propan-2-ylbenzene);1-chloro-2-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene).

Molecular Properties

• Compound Name: bis(1-bromo-2-propan-2-ylbenzene);1-chloro-2-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)
• PubChem CID: 167640480
• Molecular Formula: C97H126Br2ClF
• Molecular Weight: 1506.33 g/mol
• Exact Mass: 1502.79
• IUPAC Name: bis(1-bromo-2-propan-2-ylbenzene);1-chloro-2-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)
• SMILES: C#Cc1cccc(C(C)C)c1.CC(C)c1ccccc1Br.CC(C)c1ccccc1Br.CC(C)c1ccccc1Cl.CC(C)c1ccccc1F.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C
• InChI: InChI=1S/C11H12.5C10H14.2C9H11Br.C9H11Cl.C9H11F/c1-4-10-6-5-7-11(8-10)9(2)3;2*1-8(2)10-6-4-9(3)5-7-10;2*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;4*1-7(2)8-5-3-4-6-9(8)10/h1,5-9H,2-3H3;5*4-8H,1-3H3;4*3-7H,1-2H3
• InChIKey: PCEANJMBKPKSRE-UHFFFAOYSA-N
• XLogP: 31.94
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1506.33
LogP ≤ 5	31.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1-bromo-2-propan-2-ylbenzene);1-chloro-2-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)?

The IUPAC name of bis(1-bromo-2-propan-2-ylbenzene);1-chloro-2-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene) (CID 167640480) is bis(1-bromo-2-propan-2-ylbenzene);1-chloro-2-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene).

What is the SMILES notation for bis(1-bromo-2-propan-2-ylbenzene);1-chloro-2-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)?

The canonical SMILES for bis(1-bromo-2-propan-2-ylbenzene);1-chloro-2-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene) is C#Cc1cccc(C(C)C)c1.CC(C)c1ccccc1Br.CC(C)c1ccccc1Br.CC(C)c1ccccc1Cl.CC(C)c1ccccc1F.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.

What is the InChIKey of bis(1-bromo-2-propan-2-ylbenzene);1-chloro-2-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)?

The InChIKey is PCEANJMBKPKSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12.5C10H14.2C9H11Br.C9H11Cl.C9H11F/c1-4-10-6-5-7-11(8-10)9(2)3;2*1-8(2)10-6-4-9(3)5-7-10;2*1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;4*1-7(2)8-5-3-4-6-9(8)10/h1,5-9H,2-3H3;5*4-8H,1-3H3;4*3-7H,1-2H3.

What are the key properties of bis(1-bromo-2-propan-2-ylbenzene);1-chloro-2-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)?

bis(1-bromo-2-propan-2-ylbenzene);1-chloro-2-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene) has a molecular weight of 1506.33 g/mol, XLogP of 31.94, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-bromo-2-propan-2-ylbenzene);1-chloro-2-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene) is sourced from PubChem (CID 167640480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).