1,4-dichloro-2,5-difluoro-3,6-bis[2,4,6-tri(propan-2-yl)phenyl]benzene

C36H46Cl2F2 — CID 169156498

IUPAC1,4-dichloro-2,5-difluoro-3,6-bis[2,4,6-tri(propan-2-yl)phenyl]benzene
SMILESCC(C)c1cc(C(C)C)c(-c2c(F)c(Cl)c(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c(F)c2Cl)c(C(C)C)c1
InChIInChI=1S/C36H46Cl2F2/c1-17(2)23-13-25(19(5)6)29(26(14-23)20(7)8)31-33(37)36(40)32(34(38)35(31)39)30-27(21(9)10)15-24(18(3)4)16-28(30)22(11)12/h13-22H,1-12H3
InChIKeyOSGBNEKPFRMHEI-UHFFFAOYSA-N
MW587.67 g/mol
LogP13.35
Rot. Bonds8

About 1,4-dichloro-2,5-difluoro-3,6-bis[2,4,6-tri(propan-2-yl)phenyl]benzene

1,4-dichloro-2,5-difluoro-3,6-bis[2,4,6-tri(propan-2-yl)phenyl]benzene (PubChem CID 169156498) has the molecular formula C36H46Cl2F2 and a molecular weight of 587.67 g/mol. Its IUPAC name is 1,4-dichloro-2,5-difluoro-3,6-bis[2,4,6-tri(propan-2-yl)phenyl]benzene.

Molecular Properties

Compound Name1,4-dichloro-2,5-difluoro-3,6-bis[2,4,6-tri(propan-2-yl)phenyl]benzene
PubChem CID169156498
Molecular FormulaC36H46Cl2F2
Molecular Weight587.67 g/mol
Exact Mass586.29
IUPAC Name1,4-dichloro-2,5-difluoro-3,6-bis[2,4,6-tri(propan-2-yl)phenyl]benzene
SMILESCC(C)c1cc(C(C)C)c(-c2c(F)c(Cl)c(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c(F)c2Cl)c(C(C)C)c1
InChIInChI=1S/C36H46Cl2F2/c1-17(2)23-13-25(19(5)6)29(26(14-23)20(7)8)31-33(37)36(40)32(34(38)35(31)39)30-27(21(9)10)15-24(18(3)4)16-28(30)22(11)12/h13-22H,1-12H3
InChIKeyOSGBNEKPFRMHEI-UHFFFAOYSA-N
XLogP13.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.67
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

bis[2,4,6-tri(propan-2-yl)phenyl]germane
CID 71343686
2-(chloromethyl)-1,3,5-tri(propan-2-yl)benzene;ethane
CID 143865267
1,5-dichloro-2-fluoro-3-propan-2-ylbenzene
CID 118361843
1,2,3-trichloro-5-propan-2-ylbenzene
CID 20811691
2-(3,5-dimethylphenyl)-1,3,5-tri(propan-2-yl)benzene
CID 123164700
1-(2,3-difluoro-5-propan-2-ylphenyl)ethanamine
CID 117288734
1,4-dichloro-2-ethyl-3-fluoro-5-propan-2-ylbenzene
CID 178026499
[2,4,6-tri(propan-2-yl)phenyl]phosphane
CID 609106
[2,4,6-tri(propan-2-yl)phenyl]borane
CID 14976181
1,3-dimethyl-4-(trifluoromethyl)-2-[2,4,6-tri(propan-2-yl)phenyl]benzene
CID 58112641
2-(4-phenylphenyl)-1,3,5-tri(propan-2-yl)benzene
CID 151062491
CID 101233862
CID 101233862

Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-2,5-difluoro-3,6-bis[2,4,6-tri(propan-2-yl)phenyl]benzene?
The IUPAC name of 1,4-dichloro-2,5-difluoro-3,6-bis[2,4,6-tri(propan-2-yl)phenyl]benzene (CID 169156498) is 1,4-dichloro-2,5-difluoro-3,6-bis[2,4,6-tri(propan-2-yl)phenyl]benzene.
What is the SMILES notation for 1,4-dichloro-2,5-difluoro-3,6-bis[2,4,6-tri(propan-2-yl)phenyl]benzene?
The canonical SMILES for 1,4-dichloro-2,5-difluoro-3,6-bis[2,4,6-tri(propan-2-yl)phenyl]benzene is CC(C)c1cc(C(C)C)c(-c2c(F)c(Cl)c(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)c(F)c2Cl)c(C(C)C)c1.
What is the InChIKey of 1,4-dichloro-2,5-difluoro-3,6-bis[2,4,6-tri(propan-2-yl)phenyl]benzene?
The InChIKey is OSGBNEKPFRMHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46Cl2F2/c1-17(2)23-13-25(19(5)6)29(26(14-23)20(7)8)31-33(37)36(40)32(34(38)35(31)39)30-27(21(9)10)15-24(18(3)4)16-28(30)22(11)12/h13-22H,1-12H3.
What are the key properties of 1,4-dichloro-2,5-difluoro-3,6-bis[2,4,6-tri(propan-2-yl)phenyl]benzene?
1,4-dichloro-2,5-difluoro-3,6-bis[2,4,6-tri(propan-2-yl)phenyl]benzene has a molecular weight of 587.67 g/mol, XLogP of 13.35, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-2,5-difluoro-3,6-bis[2,4,6-tri(propan-2-yl)phenyl]benzene is sourced from PubChem (CID 169156498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).