2-[4-bromo-2,6-bis(2,4,6-trimethylphenyl)phenyl]-1,3-dioxolane

C27H29BrO2 — CID 139040432

IUPAC2-[4-bromo-2,6-bis(2,4,6-trimethylphenyl)phenyl]-1,3-dioxolane
SMILESCc1cc(C)c(-c2cc(Br)cc(-c3c(C)cc(C)cc3C)c2C2OCCO2)c(C)c1
InChIInChI=1S/C27H29BrO2/c1-15-9-17(3)24(18(4)10-15)22-13-21(28)14-23(26(22)27-29-7-8-30-27)25-19(5)11-16(2)12-20(25)6/h9-14,27H,7-8H2,1-6H3
InChIKeyQLFXSCDLYUWAKV-UHFFFAOYSA-N
MW465.43 g/mol
LogP7.68
Rot. Bonds3

About 2-[4-bromo-2,6-bis(2,4,6-trimethylphenyl)phenyl]-1,3-dioxolane

2-[4-bromo-2,6-bis(2,4,6-trimethylphenyl)phenyl]-1,3-dioxolane (PubChem CID 139040432) has the molecular formula C27H29BrO2 and a molecular weight of 465.43 g/mol. Its IUPAC name is 2-[4-bromo-2,6-bis(2,4,6-trimethylphenyl)phenyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[4-bromo-2,6-bis(2,4,6-trimethylphenyl)phenyl]-1,3-dioxolane
PubChem CID139040432
Molecular FormulaC27H29BrO2
Molecular Weight465.43 g/mol
Exact Mass464.14
IUPAC Name2-[4-bromo-2,6-bis(2,4,6-trimethylphenyl)phenyl]-1,3-dioxolane
SMILESCc1cc(C)c(-c2cc(Br)cc(-c3c(C)cc(C)cc3C)c2C2OCCO2)c(C)c1
InChIInChI=1S/C27H29BrO2/c1-15-9-17(3)24(18(4)10-15)22-13-21(28)14-23(26(22)27-29-7-8-30-27)25-19(5)11-16(2)12-20(25)6/h9-14,27H,7-8H2,1-6H3
InChIKeyQLFXSCDLYUWAKV-UHFFFAOYSA-N
XLogP7.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.43
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(Z)-2-(4-(2-bromo-5-methylstyryl)-2,3-difluorophenyl)-1,3-dioxolane
CID 167713794
2-[4-(6-bromo-1H-inden-2-yl)-3-fluorophenyl]-1,3-dioxane
CID 67575726
2-[4-(4-Bromo-3,5-difluorophenyl)-2-(difluoromethyl)-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 87295165
2-[3-Bromo-5-(1-fluoro-2-methylpropan-2-yl)phenyl]-1,3-dioxolane
CID 89957513
2-(5-Bromo-2-ethyl-4-fluorophenyl)-1,3-dioxolane
CID 134499012
2-[4-[4-Bromo-2-(difluoromethyl)-3,5-difluorophenyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 140551271
2-(7-Bromo-9,9-difluorofluoren-2-yl)-2-methyl-1,3-dioxolane
CID 145082420
2-[3-Bromo-6-fluoro-2,4-di(propan-2-yl)phenyl]-1,3-dioxolane
CID 146570495
2-(7-Bromo-9,9-difluorofluoren-2-yl)-1,3-dioxolane
CID 171758092
2-(1-Bromonaphthalen-2-yl)-1,3-dioxolane
CID 10660291
1-Bromo-2,5-dioctyl-4-(5,5-dimethyl-1,3-dioxan-2-yl)benzene
CID 129721213
2-(9-Bromophenanthren-3-yl)-2-methyl-1,3-dioxolane
CID 134842225

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2,6-bis(2,4,6-trimethylphenyl)phenyl]-1,3-dioxolane?
The IUPAC name of 2-[4-bromo-2,6-bis(2,4,6-trimethylphenyl)phenyl]-1,3-dioxolane (CID 139040432) is 2-[4-bromo-2,6-bis(2,4,6-trimethylphenyl)phenyl]-1,3-dioxolane.
What is the SMILES notation for 2-[4-bromo-2,6-bis(2,4,6-trimethylphenyl)phenyl]-1,3-dioxolane?
The canonical SMILES for 2-[4-bromo-2,6-bis(2,4,6-trimethylphenyl)phenyl]-1,3-dioxolane is Cc1cc(C)c(-c2cc(Br)cc(-c3c(C)cc(C)cc3C)c2C2OCCO2)c(C)c1.
What is the InChIKey of 2-[4-bromo-2,6-bis(2,4,6-trimethylphenyl)phenyl]-1,3-dioxolane?
The InChIKey is QLFXSCDLYUWAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrO2/c1-15-9-17(3)24(18(4)10-15)22-13-21(28)14-23(26(22)27-29-7-8-30-27)25-19(5)11-16(2)12-20(25)6/h9-14,27H,7-8H2,1-6H3.
What are the key properties of 2-[4-bromo-2,6-bis(2,4,6-trimethylphenyl)phenyl]-1,3-dioxolane?
2-[4-bromo-2,6-bis(2,4,6-trimethylphenyl)phenyl]-1,3-dioxolane has a molecular weight of 465.43 g/mol, XLogP of 7.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2,6-bis(2,4,6-trimethylphenyl)phenyl]-1,3-dioxolane is sourced from PubChem (CID 139040432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).