3-bromo-5-tert-butylpyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;3-tert-butyl-1,1-dimethylcyclohexane;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C73H99BrCl2F3N5 — CID 159358442

About 3-bromo-5-tert-butylpyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;3-tert-butyl-1,1-dimethylcyclohexane;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

3-bromo-5-tert-butylpyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;3-tert-butyl-1,1-dimethylcyclohexane;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 159358442) has the molecular formula C73H99BrCl2F3N5 and a molecular weight of 1254.43 g/mol. Its IUPAC name is 3-bromo-5-tert-butylpyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;3-tert-butyl-1,1-dimethylcyclohexane;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 3-bromo-5-tert-butylpyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;3-tert-butyl-1,1-dimethylcyclohexane;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 159358442
• Molecular Formula: C73H99BrCl2F3N5
• Molecular Weight: 1254.43 g/mol
• Exact Mass: 1251.64
• IUPAC Name: 3-bromo-5-tert-butylpyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;3-tert-butyl-1,1-dimethylcyclohexane;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CC(C)(C)N1CCc2c([nH]c3ccccc23)C1.CC(C)(C)c1cccc(-c2cc(F)c(F)cc2Cl)c1F.CC(C)(C)c1cccc(C2CC2)n1.CC(C)(C)c1cccc(Cl)n1.CC(C)(C)c1cncc(Br)c1.CC1(C)CCCC(C(C)(C)C)C1
• InChI: InChI=1S/C16H14ClF3.C15H20N2.C12H17N.C12H24.C9H12BrN.C9H12ClN/c1-16(2,3)11-6-4-5-9(15(11)20)10-7-13(18)14(19)8-12(10)17;1-15(2,3)17-9-8-12-11-6-4-5-7-13(11)16-14(12)10-17;1-12(2,3)11-6-4-5-10(13-11)9-7-8-9;1-11(2,3)10-7-6-8-12(4,5)9-10;1-9(2,3)7-4-8(10)6-11-5-7;1-9(2,3)7-5-4-6-8(10)11-7/h4-8H,1-3H3;4-7,16H,8-10H2,1-3H3;4-6,9H,7-8H2,1-3H3;10H,6-9H2,1-5H3;2*4-6H,1-3H3
• InChIKey: LIFKDTFYLOKCEZ-UHFFFAOYSA-N
• XLogP: 22.73
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1254.43
LogP ≤ 5	22.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-tert-butylpyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;3-tert-butyl-1,1-dimethylcyclohexane;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of 3-bromo-5-tert-butylpyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;3-tert-butyl-1,1-dimethylcyclohexane;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 159358442) is 3-bromo-5-tert-butylpyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;3-tert-butyl-1,1-dimethylcyclohexane;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for 3-bromo-5-tert-butylpyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;3-tert-butyl-1,1-dimethylcyclohexane;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for 3-bromo-5-tert-butylpyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;3-tert-butyl-1,1-dimethylcyclohexane;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CC(C)(C)N1CCc2c([nH]c3ccccc23)C1.CC(C)(C)c1cccc(-c2cc(F)c(F)cc2Cl)c1F.CC(C)(C)c1cccc(C2CC2)n1.CC(C)(C)c1cccc(Cl)n1.CC(C)(C)c1cncc(Br)c1.CC1(C)CCCC(C(C)(C)C)C1.

What is the InChIKey of 3-bromo-5-tert-butylpyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;3-tert-butyl-1,1-dimethylcyclohexane;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is LIFKDTFYLOKCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3.C15H20N2.C12H17N.C12H24.C9H12BrN.C9H12ClN/c1-16(2,3)11-6-4-5-9(15(11)20)10-7-13(18)14(19)8-12(10)17;1-15(2,3)17-9-8-12-11-6-4-5-7-13(11)16-14(12)10-17;1-12(2,3)11-6-4-5-10(13-11)9-7-8-9;1-11(2,3)10-7-6-8-12(4,5)9-10;1-9(2,3)7-4-8(10)6-11-5-7;1-9(2,3)7-5-4-6-8(10)11-7/h4-8H,1-3H3;4-7,16H,8-10H2,1-3H3;4-6,9H,7-8H2,1-3H3;10H,6-9H2,1-5H3;2*4-6H,1-3H3.

What are the key properties of 3-bromo-5-tert-butylpyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;3-tert-butyl-1,1-dimethylcyclohexane;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

3-bromo-5-tert-butylpyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;3-tert-butyl-1,1-dimethylcyclohexane;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 1254.43 g/mol, XLogP of 22.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-tert-butylpyridine;2-tert-butyl-6-chloropyridine;2-tert-butyl-6-cyclopropylpyridine;3-tert-butyl-1,1-dimethylcyclohexane;1-(3-tert-butyl-2-fluorophenyl)-2-chloro-4,5-difluorobenzene;2-tert-butyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 159358442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).