1,4-ditert-butylbenzene;1,4-ditert-butyl-2,3-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;2,5-ditert-butyl-1,3-dimethoxybenzene;bis(1,4-ditert-butyl-2-fluorobenzene);1,4-ditert-butyl-2-methoxybenzene;bis(2,5-ditert-butylpyridine);1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,5-ditert-butylthiophene

C153H234F10N2O3S — CID 158901108

IUPAC1,4-ditert-butylbenzene;1,4-ditert-butyl-2,3-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;2,5-ditert-butyl-1,3-dimethoxybenzene;bis(1,4-ditert-butyl-2-fluorobenzene);1,4-ditert-butyl-2-methoxybenzene;bis(2,5-ditert-butylpyridine);1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,5-ditert-butylthiophene
SMILESCC(C)(C)c1c(F)c(F)c(C(C)(C)C)c(F)c1F.CC(C)(C)c1cc(F)c(C(C)(C)C)c(F)c1.CC(C)(C)c1ccc(C(C)(C)C)c(F)c1.CC(C)(C)c1ccc(C(C)(C)C)c(F)c1.CC(C)(C)c1ccc(C(C)(C)C)c(F)c1F.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)s1.COc1cc(C(C)(C)C)cc(OC)c1C(C)(C)C.COc1cc(C(C)(C)C)ccc1C(C)(C)C
InChIInChI=1S/C16H26O2.C15H24O.C14H18F4.2C14H20F2.2C14H21F.C14H22.2C13H21N.C12H20S/c1-15(2,3)11-9-12(17-7)14(16(4,5)6)13(10-11)18-8;1-14(2,3)11-8-9-12(15(4,5)6)13(10-11)16-7;1-13(2,3)7-9(15)11(17)8(14(4,5)6)12(18)10(7)16;1-13(2,3)9-7-10(15)12(11(16)8-9)14(4,5)6;1-13(2,3)9-7-8-10(14(4,5)6)12(16)11(9)15;2*1-13(2,3)10-7-8-11(12(15)9-10)14(4,5)6;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;2*1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;1-11(2,3)9-7-8-10(13-9)12(4,5)6/h9-10H,1-8H3;8-10H,1-7H3;1-6H3;2*7-8H,1-6H3;2*7-9H,1-6H3;7-10H,1-6H3;2*7-9H,1-6H3;7-8H,1-6H3
InChIKeyJFLNAZNHLQOQPV-UHFFFAOYSA-N
MW2371.61 g/mol
LogP47.37
Rot. Bonds3

About 1,4-ditert-butylbenzene;1,4-ditert-butyl-2,3-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;2,5-ditert-butyl-1,3-dimethoxybenzene;bis(1,4-ditert-butyl-2-fluorobenzene);1,4-ditert-butyl-2-methoxybenzene;bis(2,5-ditert-butylpyridine);1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,5-ditert-butylthiophene

1,4-ditert-butylbenzene;1,4-ditert-butyl-2,3-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;2,5-ditert-butyl-1,3-dimethoxybenzene;bis(1,4-ditert-butyl-2-fluorobenzene);1,4-ditert-butyl-2-methoxybenzene;bis(2,5-ditert-butylpyridine);1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,5-ditert-butylthiophene (PubChem CID 158901108) has the molecular formula C153H234F10N2O3S and a molecular weight of 2371.61 g/mol. Its IUPAC name is 1,4-ditert-butylbenzene;1,4-ditert-butyl-2,3-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;2,5-ditert-butyl-1,3-dimethoxybenzene;bis(1,4-ditert-butyl-2-fluorobenzene);1,4-ditert-butyl-2-methoxybenzene;bis(2,5-ditert-butylpyridine);1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,5-ditert-butylthiophene.

Molecular Properties

Compound Name1,4-ditert-butylbenzene;1,4-ditert-butyl-2,3-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;2,5-ditert-butyl-1,3-dimethoxybenzene;bis(1,4-ditert-butyl-2-fluorobenzene);1,4-ditert-butyl-2-methoxybenzene;bis(2,5-ditert-butylpyridine);1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,5-ditert-butylthiophene
PubChem CID158901108
Molecular FormulaC153H234F10N2O3S
Molecular Weight2371.61 g/mol
Exact Mass2369.78
IUPAC Name1,4-ditert-butylbenzene;1,4-ditert-butyl-2,3-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;2,5-ditert-butyl-1,3-dimethoxybenzene;bis(1,4-ditert-butyl-2-fluorobenzene);1,4-ditert-butyl-2-methoxybenzene;bis(2,5-ditert-butylpyridine);1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,5-ditert-butylthiophene
SMILESCC(C)(C)c1c(F)c(F)c(C(C)(C)C)c(F)c1F.CC(C)(C)c1cc(F)c(C(C)(C)C)c(F)c1.CC(C)(C)c1ccc(C(C)(C)C)c(F)c1.CC(C)(C)c1ccc(C(C)(C)C)c(F)c1.CC(C)(C)c1ccc(C(C)(C)C)c(F)c1F.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)s1.COc1cc(C(C)(C)C)cc(OC)c1C(C)(C)C.COc1cc(C(C)(C)C)ccc1C(C)(C)C
InChIInChI=1S/C16H26O2.C15H24O.C14H18F4.2C14H20F2.2C14H21F.C14H22.2C13H21N.C12H20S/c1-15(2,3)11-9-12(17-7)14(16(4,5)6)13(10-11)18-8;1-14(2,3)11-8-9-12(15(4,5)6)13(10-11)16-7;1-13(2,3)7-9(15)11(17)8(14(4,5)6)12(18)10(7)16;1-13(2,3)9-7-10(15)12(11(16)8-9)14(4,5)6;1-13(2,3)9-7-8-10(14(4,5)6)12(16)11(9)15;2*1-13(2,3)10-7-8-11(12(15)9-10)14(4,5)6;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;2*1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;1-11(2,3)9-7-8-10(13-9)12(4,5)6/h9-10H,1-8H3;8-10H,1-7H3;1-6H3;2*7-8H,1-6H3;2*7-9H,1-6H3;7-10H,1-6H3;2*7-9H,1-6H3;7-8H,1-6H3
InChIKeyJFLNAZNHLQOQPV-UHFFFAOYSA-N
XLogP47.37
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms169
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002371.61
LogP ≤ 547.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1,4-ditert-butylbenzene;1,4-ditert-butyl-2,3-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;2,5-ditert-butyl-1,3-dimethoxybenzene;bis(1,4-ditert-butyl-2-fluorobenzene);1,4-ditert-butyl-2-methoxybenzene;bis(2,5-ditert-butylpyridine);1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,5-ditert-butylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butylbenzene;1,4-ditert-butyl-2,3-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;2,5-ditert-butyl-1,3-dimethoxybenzene;bis(1,4-ditert-butyl-2-fluorobenzene);1,4-ditert-butyl-2-methoxybenzene;bis(2,5-ditert-butylpyridine);1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,5-ditert-butylthiophene?
The IUPAC name of 1,4-ditert-butylbenzene;1,4-ditert-butyl-2,3-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;2,5-ditert-butyl-1,3-dimethoxybenzene;bis(1,4-ditert-butyl-2-fluorobenzene);1,4-ditert-butyl-2-methoxybenzene;bis(2,5-ditert-butylpyridine);1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,5-ditert-butylthiophene (CID 158901108) is 1,4-ditert-butylbenzene;1,4-ditert-butyl-2,3-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;2,5-ditert-butyl-1,3-dimethoxybenzene;bis(1,4-ditert-butyl-2-fluorobenzene);1,4-ditert-butyl-2-methoxybenzene;bis(2,5-ditert-butylpyridine);1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,5-ditert-butylthiophene.
What is the SMILES notation for 1,4-ditert-butylbenzene;1,4-ditert-butyl-2,3-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;2,5-ditert-butyl-1,3-dimethoxybenzene;bis(1,4-ditert-butyl-2-fluorobenzene);1,4-ditert-butyl-2-methoxybenzene;bis(2,5-ditert-butylpyridine);1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,5-ditert-butylthiophene?
The canonical SMILES for 1,4-ditert-butylbenzene;1,4-ditert-butyl-2,3-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;2,5-ditert-butyl-1,3-dimethoxybenzene;bis(1,4-ditert-butyl-2-fluorobenzene);1,4-ditert-butyl-2-methoxybenzene;bis(2,5-ditert-butylpyridine);1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,5-ditert-butylthiophene is CC(C)(C)c1c(F)c(F)c(C(C)(C)C)c(F)c1F.CC(C)(C)c1cc(F)c(C(C)(C)C)c(F)c1.CC(C)(C)c1ccc(C(C)(C)C)c(F)c1.CC(C)(C)c1ccc(C(C)(C)C)c(F)c1.CC(C)(C)c1ccc(C(C)(C)C)c(F)c1F.CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)s1.COc1cc(C(C)(C)C)cc(OC)c1C(C)(C)C.COc1cc(C(C)(C)C)ccc1C(C)(C)C.
What is the InChIKey of 1,4-ditert-butylbenzene;1,4-ditert-butyl-2,3-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;2,5-ditert-butyl-1,3-dimethoxybenzene;bis(1,4-ditert-butyl-2-fluorobenzene);1,4-ditert-butyl-2-methoxybenzene;bis(2,5-ditert-butylpyridine);1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,5-ditert-butylthiophene?
The InChIKey is JFLNAZNHLQOQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2.C15H24O.C14H18F4.2C14H20F2.2C14H21F.C14H22.2C13H21N.C12H20S/c1-15(2,3)11-9-12(17-7)14(16(4,5)6)13(10-11)18-8;1-14(2,3)11-8-9-12(15(4,5)6)13(10-11)16-7;1-13(2,3)7-9(15)11(17)8(14(4,5)6)12(18)10(7)16;1-13(2,3)9-7-10(15)12(11(16)8-9)14(4,5)6;1-13(2,3)9-7-8-10(14(4,5)6)12(16)11(9)15;2*1-13(2,3)10-7-8-11(12(15)9-10)14(4,5)6;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;2*1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;1-11(2,3)9-7-8-10(13-9)12(4,5)6/h9-10H,1-8H3;8-10H,1-7H3;1-6H3;2*7-8H,1-6H3;2*7-9H,1-6H3;7-10H,1-6H3;2*7-9H,1-6H3;7-8H,1-6H3.
What are the key properties of 1,4-ditert-butylbenzene;1,4-ditert-butyl-2,3-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;2,5-ditert-butyl-1,3-dimethoxybenzene;bis(1,4-ditert-butyl-2-fluorobenzene);1,4-ditert-butyl-2-methoxybenzene;bis(2,5-ditert-butylpyridine);1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,5-ditert-butylthiophene?
1,4-ditert-butylbenzene;1,4-ditert-butyl-2,3-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;2,5-ditert-butyl-1,3-dimethoxybenzene;bis(1,4-ditert-butyl-2-fluorobenzene);1,4-ditert-butyl-2-methoxybenzene;bis(2,5-ditert-butylpyridine);1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,5-ditert-butylthiophene has a molecular weight of 2371.61 g/mol, XLogP of 47.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butylbenzene;1,4-ditert-butyl-2,3-difluorobenzene;2,5-ditert-butyl-1,3-difluorobenzene;2,5-ditert-butyl-1,3-dimethoxybenzene;bis(1,4-ditert-butyl-2-fluorobenzene);1,4-ditert-butyl-2-methoxybenzene;bis(2,5-ditert-butylpyridine);1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,5-ditert-butylthiophene is sourced from PubChem (CID 158901108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).