1,4-ditert-butylbenzene;2,5-ditert-butylbenzonitrile;1,4-ditert-butyl-2-chlorobenzene;1,4-ditert-butylcyclohexane;1,4-ditert-butylcyclohexene;1,4-ditert-butyl-2,5-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;1,4-ditert-butyl-2-(difluoromethyl)benzene;1,4-ditert-butyl-2-fluorobenzene;2,5-ditert-butyl-3-fluoropyridine;2,5-ditert-butyl-4-fluoropyridine;2,5-ditert-butyl-4-fluoropyrimidine;1,4-ditert-butyl-2-methoxybenzene;1,4-ditert-butyl-2-methylbenzene;2,5-ditert-butyl-4-methylpyridine;(2,5-ditert-butylphenyl)methanol;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine

C250H396ClF10N9O2 — CID 163958076

About 1,4-ditert-butylbenzene;2,5-ditert-butylbenzonitrile;1,4-ditert-butyl-2-chlorobenzene;1,4-ditert-butylcyclohexane;1,4-ditert-butylcyclohexene;1,4-ditert-butyl-2,5-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;1,4-ditert-butyl-2-(difluoromethyl)benzene;1,4-ditert-butyl-2-fluorobenzene;2,5-ditert-butyl-3-fluoropyridine;2,5-ditert-butyl-4-fluoropyridine;2,5-ditert-butyl-4-fluoropyrimidine;1,4-ditert-butyl-2-methoxybenzene;1,4-ditert-butyl-2-methylbenzene;2,5-ditert-butyl-4-methylpyridine;(2,5-ditert-butylphenyl)methanol;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine

1,4-ditert-butylbenzene;2,5-ditert-butylbenzonitrile;1,4-ditert-butyl-2-chlorobenzene;1,4-ditert-butylcyclohexane;1,4-ditert-butylcyclohexene;1,4-ditert-butyl-2,5-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;1,4-ditert-butyl-2-(difluoromethyl)benzene;1,4-ditert-butyl-2-fluorobenzene;2,5-ditert-butyl-3-fluoropyridine;2,5-ditert-butyl-4-fluoropyridine;2,5-ditert-butyl-4-fluoropyrimidine;1,4-ditert-butyl-2-methoxybenzene;1,4-ditert-butyl-2-methylbenzene;2,5-ditert-butyl-4-methylpyridine;(2,5-ditert-butylphenyl)methanol;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine (PubChem CID 163958076) has the molecular formula C250H396ClF10N9O2 and a molecular weight of 3785.41 g/mol. Its IUPAC name is 1,4-ditert-butylbenzene;2,5-ditert-butylbenzonitrile;1,4-ditert-butyl-2-chlorobenzene;1,4-ditert-butylcyclohexane;1,4-ditert-butylcyclohexene;1,4-ditert-butyl-2,5-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;1,4-ditert-butyl-2-(difluoromethyl)benzene;1,4-ditert-butyl-2-fluorobenzene;2,5-ditert-butyl-3-fluoropyridine;2,5-ditert-butyl-4-fluoropyridine;2,5-ditert-butyl-4-fluoropyrimidine;1,4-ditert-butyl-2-methoxybenzene;1,4-ditert-butyl-2-methylbenzene;2,5-ditert-butyl-4-methylpyridine;(2,5-ditert-butylphenyl)methanol;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine.

Molecular Properties

• Compound Name: 1,4-ditert-butylbenzene;2,5-ditert-butylbenzonitrile;1,4-ditert-butyl-2-chlorobenzene;1,4-ditert-butylcyclohexane;1,4-ditert-butylcyclohexene;1,4-ditert-butyl-2,5-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;1,4-ditert-butyl-2-(difluoromethyl)benzene;1,4-ditert-butyl-2-fluorobenzene;2,5-ditert-butyl-3-fluoropyridine;2,5-ditert-butyl-4-fluoropyridine;2,5-ditert-butyl-4-fluoropyrimidine;1,4-ditert-butyl-2-methoxybenzene;1,4-ditert-butyl-2-methylbenzene;2,5-ditert-butyl-4-methylpyridine;(2,5-ditert-butylphenyl)methanol;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine
• PubChem CID: 163958076
• Molecular Formula: C250H396ClF10N9O2
• Molecular Weight: 3785.41 g/mol
• Exact Mass: 3782.07
• IUPAC Name: 1,4-ditert-butylbenzene;2,5-ditert-butylbenzonitrile;1,4-ditert-butyl-2-chlorobenzene;1,4-ditert-butylcyclohexane;1,4-ditert-butylcyclohexene;1,4-ditert-butyl-2,5-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;1,4-ditert-butyl-2-(difluoromethyl)benzene;1,4-ditert-butyl-2-fluorobenzene;2,5-ditert-butyl-3-fluoropyridine;2,5-ditert-butyl-4-fluoropyridine;2,5-ditert-butyl-4-fluoropyrimidine;1,4-ditert-butyl-2-methoxybenzene;1,4-ditert-butyl-2-methylbenzene;2,5-ditert-butyl-4-methylpyridine;(2,5-ditert-butylphenyl)methanol;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine
• SMILES: CC(C)(C)C1=CCC(C(C)(C)C)CC1.CC(C)(C)C1CCC(C(C)(C)C)CC1.CC(C)(C)c1cc(F)c(C(C)(C)C)c(F)c1.CC(C)(C)c1cc(F)c(C(C)(C)C)cc1F.CC(C)(C)c1cc(F)c(C(C)(C)C)cn1.CC(C)(C)c1ccc(C(C)(C)C)c(C#N)c1.CC(C)(C)c1ccc(C(C)(C)C)c(C(F)F)c1.CC(C)(C)c1ccc(C(C)(C)C)c(CO)c1.CC(C)(C)c1ccc(C(C)(C)C)c(Cl)c1.CC(C)(C)c1ccc(C(C)(C)C)c(F)c1.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1cnc(C(C)(C)C)c(F)c1.CC(C)(C)c1cnc(C(C)(C)C)nc1.CC(C)(C)c1ncc(C(C)(C)C)c(F)n1.COc1cc(C(C)(C)C)ccc1C(C)(C)C.Cc1cc(C(C)(C)C)ccc1C(C)(C)C.Cc1cc(C(C)(C)C)ncc1C(C)(C)C
• InChI: InChI=1S/C15H22F2.C15H21N.2C15H24O.C15H24.C14H21Cl.2C14H20F2.C14H21F.C14H23N.C14H28.C14H26.C14H22.2C13H20FN.C13H21N.C12H19FN2.C12H20N2/c1-14(2,3)10-7-8-12(15(4,5)6)11(9-10)13(16)17;1-14(2,3)12-7-8-13(15(4,5)6)11(9-12)10-16;1-14(2,3)11-8-9-12(15(4,5)6)13(10-11)16-7;1-14(2,3)12-7-8-13(15(4,5)6)11(9-12)10-16;1-11-10-12(14(2,3)4)8-9-13(11)15(5,6)7;1-13(2,3)10-7-8-11(12(15)9-10)14(4,5)6;1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6;1-13(2,3)9-7-10(15)12(11(16)8-9)14(4,5)6;1-13(2,3)10-7-8-11(12(15)9-10)14(4,5)6;1-10-8-12(14(5,6)7)15-9-11(10)13(2,3)4;3*1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-12(2,3)9-8-15-11(7-10(9)14)13(4,5)6;1-12(2,3)9-7-10(14)11(15-8-9)13(4,5)6;1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;1-11(2,3)8-7-14-10(12(4,5)6)15-9(8)13;1-11(2,3)9-7-13-10(14-8-9)12(4,5)6/h7-9,13H,1-6H3;7-9H,1-6H3;8-10H,1-7H3;7-9,16H,10H2,1-6H3;8-10H,1-7H3;7-9H,1-6H3;2*7-8H,1-6H3;7-9H,1-6H3;8-9H,1-7H3;11-12H,7-10H2,1-6H3;7,12H,8-10H2,1-6H3;7-10H,1-6H3;2*7-8H,1-6H3;7-9H,1-6H3;7H,1-6H3;7-8H,1-6H3
• InChIKey: SFDITMYLOOVQQL-UHFFFAOYSA-N
• XLogP: 76.05
• TPSA: 156.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 272
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3785.41
LogP ≤ 5	76.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butylbenzene;2,5-ditert-butylbenzonitrile;1,4-ditert-butyl-2-chlorobenzene;1,4-ditert-butylcyclohexane;1,4-ditert-butylcyclohexene;1,4-ditert-butyl-2,5-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;1,4-ditert-butyl-2-(difluoromethyl)benzene;1,4-ditert-butyl-2-fluorobenzene;2,5-ditert-butyl-3-fluoropyridine;2,5-ditert-butyl-4-fluoropyridine;2,5-ditert-butyl-4-fluoropyrimidine;1,4-ditert-butyl-2-methoxybenzene;1,4-ditert-butyl-2-methylbenzene;2,5-ditert-butyl-4-methylpyridine;(2,5-ditert-butylphenyl)methanol;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine?

The IUPAC name of 1,4-ditert-butylbenzene;2,5-ditert-butylbenzonitrile;1,4-ditert-butyl-2-chlorobenzene;1,4-ditert-butylcyclohexane;1,4-ditert-butylcyclohexene;1,4-ditert-butyl-2,5-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;1,4-ditert-butyl-2-(difluoromethyl)benzene;1,4-ditert-butyl-2-fluorobenzene;2,5-ditert-butyl-3-fluoropyridine;2,5-ditert-butyl-4-fluoropyridine;2,5-ditert-butyl-4-fluoropyrimidine;1,4-ditert-butyl-2-methoxybenzene;1,4-ditert-butyl-2-methylbenzene;2,5-ditert-butyl-4-methylpyridine;(2,5-ditert-butylphenyl)methanol;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine (CID 163958076) is 1,4-ditert-butylbenzene;2,5-ditert-butylbenzonitrile;1,4-ditert-butyl-2-chlorobenzene;1,4-ditert-butylcyclohexane;1,4-ditert-butylcyclohexene;1,4-ditert-butyl-2,5-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;1,4-ditert-butyl-2-(difluoromethyl)benzene;1,4-ditert-butyl-2-fluorobenzene;2,5-ditert-butyl-3-fluoropyridine;2,5-ditert-butyl-4-fluoropyridine;2,5-ditert-butyl-4-fluoropyrimidine;1,4-ditert-butyl-2-methoxybenzene;1,4-ditert-butyl-2-methylbenzene;2,5-ditert-butyl-4-methylpyridine;(2,5-ditert-butylphenyl)methanol;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine.

What is the SMILES notation for 1,4-ditert-butylbenzene;2,5-ditert-butylbenzonitrile;1,4-ditert-butyl-2-chlorobenzene;1,4-ditert-butylcyclohexane;1,4-ditert-butylcyclohexene;1,4-ditert-butyl-2,5-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;1,4-ditert-butyl-2-(difluoromethyl)benzene;1,4-ditert-butyl-2-fluorobenzene;2,5-ditert-butyl-3-fluoropyridine;2,5-ditert-butyl-4-fluoropyridine;2,5-ditert-butyl-4-fluoropyrimidine;1,4-ditert-butyl-2-methoxybenzene;1,4-ditert-butyl-2-methylbenzene;2,5-ditert-butyl-4-methylpyridine;(2,5-ditert-butylphenyl)methanol;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine?

The canonical SMILES for 1,4-ditert-butylbenzene;2,5-ditert-butylbenzonitrile;1,4-ditert-butyl-2-chlorobenzene;1,4-ditert-butylcyclohexane;1,4-ditert-butylcyclohexene;1,4-ditert-butyl-2,5-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;1,4-ditert-butyl-2-(difluoromethyl)benzene;1,4-ditert-butyl-2-fluorobenzene;2,5-ditert-butyl-3-fluoropyridine;2,5-ditert-butyl-4-fluoropyridine;2,5-ditert-butyl-4-fluoropyrimidine;1,4-ditert-butyl-2-methoxybenzene;1,4-ditert-butyl-2-methylbenzene;2,5-ditert-butyl-4-methylpyridine;(2,5-ditert-butylphenyl)methanol;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine is CC(C)(C)C1=CCC(C(C)(C)C)CC1.CC(C)(C)C1CCC(C(C)(C)C)CC1.CC(C)(C)c1cc(F)c(C(C)(C)C)c(F)c1.CC(C)(C)c1cc(F)c(C(C)(C)C)cc1F.CC(C)(C)c1cc(F)c(C(C)(C)C)cn1.CC(C)(C)c1ccc(C(C)(C)C)c(C#N)c1.CC(C)(C)c1ccc(C(C)(C)C)c(C(F)F)c1.CC(C)(C)c1ccc(C(C)(C)C)c(CO)c1.CC(C)(C)c1ccc(C(C)(C)C)c(Cl)c1.CC(C)(C)c1ccc(C(C)(C)C)c(F)c1.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1cnc(C(C)(C)C)c(F)c1.CC(C)(C)c1cnc(C(C)(C)C)nc1.CC(C)(C)c1ncc(C(C)(C)C)c(F)n1.COc1cc(C(C)(C)C)ccc1C(C)(C)C.Cc1cc(C(C)(C)C)ccc1C(C)(C)C.Cc1cc(C(C)(C)C)ncc1C(C)(C)C.

What is the InChIKey of 1,4-ditert-butylbenzene;2,5-ditert-butylbenzonitrile;1,4-ditert-butyl-2-chlorobenzene;1,4-ditert-butylcyclohexane;1,4-ditert-butylcyclohexene;1,4-ditert-butyl-2,5-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;1,4-ditert-butyl-2-(difluoromethyl)benzene;1,4-ditert-butyl-2-fluorobenzene;2,5-ditert-butyl-3-fluoropyridine;2,5-ditert-butyl-4-fluoropyridine;2,5-ditert-butyl-4-fluoropyrimidine;1,4-ditert-butyl-2-methoxybenzene;1,4-ditert-butyl-2-methylbenzene;2,5-ditert-butyl-4-methylpyridine;(2,5-ditert-butylphenyl)methanol;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine?

The InChIKey is SFDITMYLOOVQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2.C15H21N.2C15H24O.C15H24.C14H21Cl.2C14H20F2.C14H21F.C14H23N.C14H28.C14H26.C14H22.2C13H20FN.C13H21N.C12H19FN2.C12H20N2/c1-14(2,3)10-7-8-12(15(4,5)6)11(9-10)13(16)17;1-14(2,3)12-7-8-13(15(4,5)6)11(9-12)10-16;1-14(2,3)11-8-9-12(15(4,5)6)13(10-11)16-7;1-14(2,3)12-7-8-13(15(4,5)6)11(9-12)10-16;1-11-10-12(14(2,3)4)8-9-13(11)15(5,6)7;1-13(2,3)10-7-8-11(12(15)9-10)14(4,5)6;1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6;1-13(2,3)9-7-10(15)12(11(16)8-9)14(4,5)6;1-13(2,3)10-7-8-11(12(15)9-10)14(4,5)6;1-10-8-12(14(5,6)7)15-9-11(10)13(2,3)4;3*1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-12(2,3)9-8-15-11(7-10(9)14)13(4,5)6;1-12(2,3)9-7-10(14)11(15-8-9)13(4,5)6;1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;1-11(2,3)8-7-14-10(12(4,5)6)15-9(8)13;1-11(2,3)9-7-13-10(14-8-9)12(4,5)6/h7-9,13H,1-6H3;7-9H,1-6H3;8-10H,1-7H3;7-9,16H,10H2,1-6H3;8-10H,1-7H3;7-9H,1-6H3;2*7-8H,1-6H3;7-9H,1-6H3;8-9H,1-7H3;11-12H,7-10H2,1-6H3;7,12H,8-10H2,1-6H3;7-10H,1-6H3;2*7-8H,1-6H3;7-9H,1-6H3;7H,1-6H3;7-8H,1-6H3.

What are the key properties of 1,4-ditert-butylbenzene;2,5-ditert-butylbenzonitrile;1,4-ditert-butyl-2-chlorobenzene;1,4-ditert-butylcyclohexane;1,4-ditert-butylcyclohexene;1,4-ditert-butyl-2,5-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;1,4-ditert-butyl-2-(difluoromethyl)benzene;1,4-ditert-butyl-2-fluorobenzene;2,5-ditert-butyl-3-fluoropyridine;2,5-ditert-butyl-4-fluoropyridine;2,5-ditert-butyl-4-fluoropyrimidine;1,4-ditert-butyl-2-methoxybenzene;1,4-ditert-butyl-2-methylbenzene;2,5-ditert-butyl-4-methylpyridine;(2,5-ditert-butylphenyl)methanol;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine?

1,4-ditert-butylbenzene;2,5-ditert-butylbenzonitrile;1,4-ditert-butyl-2-chlorobenzene;1,4-ditert-butylcyclohexane;1,4-ditert-butylcyclohexene;1,4-ditert-butyl-2,5-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;1,4-ditert-butyl-2-(difluoromethyl)benzene;1,4-ditert-butyl-2-fluorobenzene;2,5-ditert-butyl-3-fluoropyridine;2,5-ditert-butyl-4-fluoropyridine;2,5-ditert-butyl-4-fluoropyrimidine;1,4-ditert-butyl-2-methoxybenzene;1,4-ditert-butyl-2-methylbenzene;2,5-ditert-butyl-4-methylpyridine;(2,5-ditert-butylphenyl)methanol;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine has a molecular weight of 3785.41 g/mol, XLogP of 76.05, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-ditert-butylbenzene;2,5-ditert-butylbenzonitrile;1,4-ditert-butyl-2-chlorobenzene;1,4-ditert-butylcyclohexane;1,4-ditert-butylcyclohexene;1,4-ditert-butyl-2,5-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;1,4-ditert-butyl-2-(difluoromethyl)benzene;1,4-ditert-butyl-2-fluorobenzene;2,5-ditert-butyl-3-fluoropyridine;2,5-ditert-butyl-4-fluoropyridine;2,5-ditert-butyl-4-fluoropyrimidine;1,4-ditert-butyl-2-methoxybenzene;1,4-ditert-butyl-2-methylbenzene;2,5-ditert-butyl-4-methylpyridine;(2,5-ditert-butylphenyl)methanol;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine is sourced from PubChem (CID 163958076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).