1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-4-(1,1-difluoroethoxy)-2,3-dimethylbenzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-ethynylbenzene;1-(4-tert-butyl-3-fluoro-5-methylphenyl)-4-fluoro-4-methylpiperidine;1-(4-tert-butyl-3-fluorophenyl)-3-(1,1-difluoroethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-4-(1,1-difluoroethyl)piperidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylazetidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylpyrrolidine;1-(4-tert-butylphenyl)-3-fluoro-3-methylpiperidine;2-tert-butyl-1,3,5-trimethylbenzene

C207H295Br2F14N7O — CID 160854738

About 1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-4-(1,1-difluoroethoxy)-2,3-dimethylbenzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-ethynylbenzene;1-(4-tert-butyl-3-fluoro-5-methylphenyl)-4-fluoro-4-methylpiperidine;1-(4-tert-butyl-3-fluorophenyl)-3-(1,1-difluoroethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-4-(1,1-difluoroethyl)piperidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylazetidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylpyrrolidine;1-(4-tert-butylphenyl)-3-fluoro-3-methylpiperidine;2-tert-butyl-1,3,5-trimethylbenzene

1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-4-(1,1-difluoroethoxy)-2,3-dimethylbenzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-ethynylbenzene;1-(4-tert-butyl-3-fluoro-5-methylphenyl)-4-fluoro-4-methylpiperidine;1-(4-tert-butyl-3-fluorophenyl)-3-(1,1-difluoroethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-4-(1,1-difluoroethyl)piperidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylazetidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylpyrrolidine;1-(4-tert-butylphenyl)-3-fluoro-3-methylpiperidine;2-tert-butyl-1,3,5-trimethylbenzene (PubChem CID 160854738) has the molecular formula C207H295Br2F14N7O and a molecular weight of 3323.46 g/mol. Its IUPAC name is 1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-4-(1,1-difluoroethoxy)-2,3-dimethylbenzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-ethynylbenzene;1-(4-tert-butyl-3-fluoro-5-methylphenyl)-4-fluoro-4-methylpiperidine;1-(4-tert-butyl-3-fluorophenyl)-3-(1,1-difluoroethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-4-(1,1-difluoroethyl)piperidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylazetidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylpyrrolidine;1-(4-tert-butylphenyl)-3-fluoro-3-methylpiperidine;2-tert-butyl-1,3,5-trimethylbenzene.

Molecular Properties

• Compound Name: 1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-4-(1,1-difluoroethoxy)-2,3-dimethylbenzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-ethynylbenzene;1-(4-tert-butyl-3-fluoro-5-methylphenyl)-4-fluoro-4-methylpiperidine;1-(4-tert-butyl-3-fluorophenyl)-3-(1,1-difluoroethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-4-(1,1-difluoroethyl)piperidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylazetidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylpyrrolidine;1-(4-tert-butylphenyl)-3-fluoro-3-methylpiperidine;2-tert-butyl-1,3,5-trimethylbenzene
• PubChem CID: 160854738
• Molecular Formula: C207H295Br2F14N7O
• Molecular Weight: 3323.46 g/mol
• Exact Mass: 3319.14
• IUPAC Name: 1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-4-(1,1-difluoroethoxy)-2,3-dimethylbenzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-ethynylbenzene;1-(4-tert-butyl-3-fluoro-5-methylphenyl)-4-fluoro-4-methylpiperidine;1-(4-tert-butyl-3-fluorophenyl)-3-(1,1-difluoroethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-4-(1,1-difluoroethyl)piperidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylazetidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylpyrrolidine;1-(4-tert-butylphenyl)-3-fluoro-3-methylpiperidine;2-tert-butyl-1,3,5-trimethylbenzene
• SMILES: C#Cc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(N2CC(C(C)(F)F)C2)cc1F.CC(C)(C)c1cccc(Br)c1.CC1(F)CCCN(c2ccc(C(C)(C)C)cc2)C1.Cc1c(OC(C)(F)F)ccc(C(C)(C)C)c1C.Cc1cc(-c2ccc(C(C)(F)F)cc2)cc(C)c1C(C)(C)C.Cc1cc(C(C)(C)C)ccc1Br.Cc1cc(C)c(C(C)(C)C)c(C)c1.Cc1cc(N2CC(C)(F)C2)ccc1C(C)(C)C.Cc1cc(N2CCC(C(C)(F)F)CC2)ccc1C(C)(C)C.Cc1cc(N2CCC(C)(C)CC2)ccc1C(C)(C)C.Cc1cc(N2CCC(C)(F)C2)ccc1C(C)(C)C.Cc1cc(N2CCC(C)(F)CC2)cc(F)c1C(C)(C)C.Cc1ccc(C(C)(C)C)c(C)c1
• InChI: InChI=1S/C20H24F2.C18H27F2N.C18H29N.C17H25F2N.2C16H24FN.C15H20F3N.C15H22FN.C14H20F2O.C13H20.C12H18.C12H14.C11H15Br.C10H13Br/c1-13-11-16(12-14(2)18(13)19(3,4)5)15-7-9-17(10-8-15)20(6,21)22;1-13-12-15(6-7-16(13)17(2,3)4)21-10-8-14(9-11-21)18(5,19)20;1-14-13-15(7-8-16(14)17(2,3)4)19-11-9-18(5,6)10-12-19;1-12-10-13(11-14(18)15(12)16(2,3)4)20-8-6-17(5,19)7-9-20;1-15(2,3)13-6-8-14(9-7-13)18-11-5-10-16(4,17)12-18;1-12-10-13(6-7-14(12)15(2,3)4)18-9-8-16(5,17)11-18;1-14(2,3)12-6-5-11(7-13(12)16)19-8-10(9-19)15(4,17)18;1-11-8-12(17-9-15(5,16)10-17)6-7-13(11)14(2,3)4;1-9-10(2)12(17-14(6,15)16)8-7-11(9)13(3,4)5;1-9-7-10(2)12(11(3)8-9)13(4,5)6;1-9-6-7-11(10(2)8-9)12(3,4)5;1-5-10-6-8-11(9-7-10)12(2,3)4;1-8-7-9(11(2,3)4)5-6-10(8)12;1-10(2,3)8-5-4-6-9(11)7-8/h7-12H,1-6H3;6-7,12,14H,8-11H2,1-5H3;7-8,13H,9-12H2,1-6H3;10-11H,6-9H2,1-5H3;6-9H,5,10-12H2,1-4H3;6-7,10H,8-9,11H2,1-5H3;5-7,10H,8-9H2,1-4H3;6-8H,9-10H2,1-5H3;7-8H,1-6H3;7-8H,1-6H3;6-8H,1-5H3;1,6-9H,2-4H3;5-7H,1-4H3;4-7H,1-3H3
• InChIKey: SJSHTTLUBZUAPI-UHFFFAOYSA-N
• XLogP: 60.69
• TPSA: 31.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 231
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3323.46
LogP ≤ 5	60.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-4-(1,1-difluoroethoxy)-2,3-dimethylbenzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-ethynylbenzene;1-(4-tert-butyl-3-fluoro-5-methylphenyl)-4-fluoro-4-methylpiperidine;1-(4-tert-butyl-3-fluorophenyl)-3-(1,1-difluoroethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-4-(1,1-difluoroethyl)piperidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylazetidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylpyrrolidine;1-(4-tert-butylphenyl)-3-fluoro-3-methylpiperidine;2-tert-butyl-1,3,5-trimethylbenzene?

The IUPAC name of 1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-4-(1,1-difluoroethoxy)-2,3-dimethylbenzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-ethynylbenzene;1-(4-tert-butyl-3-fluoro-5-methylphenyl)-4-fluoro-4-methylpiperidine;1-(4-tert-butyl-3-fluorophenyl)-3-(1,1-difluoroethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-4-(1,1-difluoroethyl)piperidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylazetidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylpyrrolidine;1-(4-tert-butylphenyl)-3-fluoro-3-methylpiperidine;2-tert-butyl-1,3,5-trimethylbenzene (CID 160854738) is 1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-4-(1,1-difluoroethoxy)-2,3-dimethylbenzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-ethynylbenzene;1-(4-tert-butyl-3-fluoro-5-methylphenyl)-4-fluoro-4-methylpiperidine;1-(4-tert-butyl-3-fluorophenyl)-3-(1,1-difluoroethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-4-(1,1-difluoroethyl)piperidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylazetidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylpyrrolidine;1-(4-tert-butylphenyl)-3-fluoro-3-methylpiperidine;2-tert-butyl-1,3,5-trimethylbenzene.

What is the SMILES notation for 1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-4-(1,1-difluoroethoxy)-2,3-dimethylbenzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-ethynylbenzene;1-(4-tert-butyl-3-fluoro-5-methylphenyl)-4-fluoro-4-methylpiperidine;1-(4-tert-butyl-3-fluorophenyl)-3-(1,1-difluoroethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-4-(1,1-difluoroethyl)piperidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylazetidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylpyrrolidine;1-(4-tert-butylphenyl)-3-fluoro-3-methylpiperidine;2-tert-butyl-1,3,5-trimethylbenzene?

The canonical SMILES for 1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-4-(1,1-difluoroethoxy)-2,3-dimethylbenzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-ethynylbenzene;1-(4-tert-butyl-3-fluoro-5-methylphenyl)-4-fluoro-4-methylpiperidine;1-(4-tert-butyl-3-fluorophenyl)-3-(1,1-difluoroethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-4-(1,1-difluoroethyl)piperidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylazetidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylpyrrolidine;1-(4-tert-butylphenyl)-3-fluoro-3-methylpiperidine;2-tert-butyl-1,3,5-trimethylbenzene is C#Cc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(N2CC(C(C)(F)F)C2)cc1F.CC(C)(C)c1cccc(Br)c1.CC1(F)CCCN(c2ccc(C(C)(C)C)cc2)C1.Cc1c(OC(C)(F)F)ccc(C(C)(C)C)c1C.Cc1cc(-c2ccc(C(C)(F)F)cc2)cc(C)c1C(C)(C)C.Cc1cc(C(C)(C)C)ccc1Br.Cc1cc(C)c(C(C)(C)C)c(C)c1.Cc1cc(N2CC(C)(F)C2)ccc1C(C)(C)C.Cc1cc(N2CCC(C(C)(F)F)CC2)ccc1C(C)(C)C.Cc1cc(N2CCC(C)(C)CC2)ccc1C(C)(C)C.Cc1cc(N2CCC(C)(F)C2)ccc1C(C)(C)C.Cc1cc(N2CCC(C)(F)CC2)cc(F)c1C(C)(C)C.Cc1ccc(C(C)(C)C)c(C)c1.

What is the InChIKey of 1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-4-(1,1-difluoroethoxy)-2,3-dimethylbenzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-ethynylbenzene;1-(4-tert-butyl-3-fluoro-5-methylphenyl)-4-fluoro-4-methylpiperidine;1-(4-tert-butyl-3-fluorophenyl)-3-(1,1-difluoroethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-4-(1,1-difluoroethyl)piperidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylazetidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylpyrrolidine;1-(4-tert-butylphenyl)-3-fluoro-3-methylpiperidine;2-tert-butyl-1,3,5-trimethylbenzene?

The InChIKey is SJSHTTLUBZUAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2.C18H27F2N.C18H29N.C17H25F2N.2C16H24FN.C15H20F3N.C15H22FN.C14H20F2O.C13H20.C12H18.C12H14.C11H15Br.C10H13Br/c1-13-11-16(12-14(2)18(13)19(3,4)5)15-7-9-17(10-8-15)20(6,21)22;1-13-12-15(6-7-16(13)17(2,3)4)21-10-8-14(9-11-21)18(5,19)20;1-14-13-15(7-8-16(14)17(2,3)4)19-11-9-18(5,6)10-12-19;1-12-10-13(11-14(18)15(12)16(2,3)4)20-8-6-17(5,19)7-9-20;1-15(2,3)13-6-8-14(9-7-13)18-11-5-10-16(4,17)12-18;1-12-10-13(6-7-14(12)15(2,3)4)18-9-8-16(5,17)11-18;1-14(2,3)12-6-5-11(7-13(12)16)19-8-10(9-19)15(4,17)18;1-11-8-12(17-9-15(5,16)10-17)6-7-13(11)14(2,3)4;1-9-10(2)12(17-14(6,15)16)8-7-11(9)13(3,4)5;1-9-7-10(2)12(11(3)8-9)13(4,5)6;1-9-6-7-11(10(2)8-9)12(3,4)5;1-5-10-6-8-11(9-7-10)12(2,3)4;1-8-7-9(11(2,3)4)5-6-10(8)12;1-10(2,3)8-5-4-6-9(11)7-8/h7-12H,1-6H3;6-7,12,14H,8-11H2,1-5H3;7-8,13H,9-12H2,1-6H3;10-11H,6-9H2,1-5H3;6-9H,5,10-12H2,1-4H3;6-7,10H,8-9,11H2,1-5H3;5-7,10H,8-9H2,1-4H3;6-8H,9-10H2,1-5H3;7-8H,1-6H3;7-8H,1-6H3;6-8H,1-5H3;1,6-9H,2-4H3;5-7H,1-4H3;4-7H,1-3H3.

What are the key properties of 1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-4-(1,1-difluoroethoxy)-2,3-dimethylbenzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-ethynylbenzene;1-(4-tert-butyl-3-fluoro-5-methylphenyl)-4-fluoro-4-methylpiperidine;1-(4-tert-butyl-3-fluorophenyl)-3-(1,1-difluoroethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-4-(1,1-difluoroethyl)piperidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylazetidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylpyrrolidine;1-(4-tert-butylphenyl)-3-fluoro-3-methylpiperidine;2-tert-butyl-1,3,5-trimethylbenzene?

1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-4-(1,1-difluoroethoxy)-2,3-dimethylbenzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-ethynylbenzene;1-(4-tert-butyl-3-fluoro-5-methylphenyl)-4-fluoro-4-methylpiperidine;1-(4-tert-butyl-3-fluorophenyl)-3-(1,1-difluoroethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-4-(1,1-difluoroethyl)piperidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylazetidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylpyrrolidine;1-(4-tert-butylphenyl)-3-fluoro-3-methylpiperidine;2-tert-butyl-1,3,5-trimethylbenzene has a molecular weight of 3323.46 g/mol, XLogP of 60.69, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-tert-butylbenzene;1-bromo-4-tert-butyl-2-methylbenzene;1-tert-butyl-4-(1,1-difluoroethoxy)-2,3-dimethylbenzene;2-tert-butyl-5-[4-(1,1-difluoroethyl)phenyl]-1,3-dimethylbenzene;1-tert-butyl-2,4-dimethylbenzene;1-tert-butyl-4-ethynylbenzene;1-(4-tert-butyl-3-fluoro-5-methylphenyl)-4-fluoro-4-methylpiperidine;1-(4-tert-butyl-3-fluorophenyl)-3-(1,1-difluoroethyl)azetidine;1-(4-tert-butyl-3-methylphenyl)-4-(1,1-difluoroethyl)piperidine;1-(4-tert-butyl-3-methylphenyl)-4,4-dimethylpiperidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylazetidine;1-(4-tert-butyl-3-methylphenyl)-3-fluoro-3-methylpyrrolidine;1-(4-tert-butylphenyl)-3-fluoro-3-methylpiperidine;2-tert-butyl-1,3,5-trimethylbenzene is sourced from PubChem (CID 160854738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).