1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene

C102H138F12O6 — CID 101373438

IUPAC1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene
SMILESCCCCCCCCCCOc1c(F)cc(-c2c(-c3cc(F)c(OCCCCCCCCCC)c(F)c3)c(-c3cc(F)c(OCCCCCCCCCC)c(F)c3)c(-c3cc(F)c(OCCCCCCCCCC)c(F)c3)c(-c3cc(F)c(OCCCCCCCCCC)c(F)c3)c2-c2cc(F)c(OCCCCCCCCCC)c(F)c2)cc1F
InChIInChI=1S/C102H138F12O6/c1-7-13-19-25-31-37-43-49-55-115-97-79(103)61-73(62-80(97)104)91-92(74-63-81(105)98(82(106)64-74)116-56-50-44-38-32-26-20-14-8-2)94(76-67-85(109)100(86(110)68-76)118-58-52-46-40-34-28-22-16-10-4)96(78-71-89(113)102(90(114)72-78)120-60-54-48-42-36-30-24-18-12-6)95(77-69-87(111)101(88(112)70-77)119-59-53-47-41-35-29-23-17-11-5)93(91)75-65-83(107)99(84(108)66-75)117-57-51-45-39-33-27-21-15-9-3/h61-72H,7-60H2,1-6H3
InChIKeyGIJVGEVSUGMJNA-UHFFFAOYSA-N
MW1688.20 g/mol
LogP34.47
Rot. Bonds66

About 1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene

1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene (PubChem CID 101373438) has the molecular formula C102H138F12O6 and a molecular weight of 1688.20 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene
PubChem CID101373438
Molecular FormulaC102H138F12O6
Molecular Weight1688.20 g/mol
Exact Mass1687.03
IUPAC Name1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene
SMILESCCCCCCCCCCOc1c(F)cc(-c2c(-c3cc(F)c(OCCCCCCCCCC)c(F)c3)c(-c3cc(F)c(OCCCCCCCCCC)c(F)c3)c(-c3cc(F)c(OCCCCCCCCCC)c(F)c3)c(-c3cc(F)c(OCCCCCCCCCC)c(F)c3)c2-c2cc(F)c(OCCCCCCCCCC)c(F)c2)cc1F
InChIInChI=1S/C102H138F12O6/c1-7-13-19-25-31-37-43-49-55-115-97-79(103)61-73(62-80(97)104)91-92(74-63-81(105)98(82(106)64-74)116-56-50-44-38-32-26-20-14-8-2)94(76-67-85(109)100(86(110)68-76)118-58-52-46-40-34-28-22-16-10-4)96(78-71-89(113)102(90(114)72-78)120-60-54-48-42-36-30-24-18-12-6)95(77-69-87(111)101(88(112)70-77)119-59-53-47-41-35-29-23-17-11-5)93(91)75-65-83(107)99(84(108)66-75)117-57-51-45-39-33-27-21-15-9-3/h61-72H,7-60H2,1-6H3
InChIKeyGIJVGEVSUGMJNA-UHFFFAOYSA-N
XLogP34.47
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds66
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001688.20
LogP ≤ 534.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-2-octoxy-5-phenylbenzene
CID 15176798
3,5-difluoro-4-hexoxybenzenethiol
CID 91657934
5-(bromomethyl)-1,3-difluoro-2-hexoxybenzene
CID 79887890
5-(bromomethyl)-2-decoxy-1,3-difluorobenzene
CID 79881356
2-butoxy-1,3-difluoro-5-[4-(4-methylphenyl)phenyl]benzene
CID 145222957
2-butoxy-1,3-difluoro-5-(4-pentylphenyl)benzene
CID 67842427
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
5-ethynyl-1,3-difluoro-2-pentoxybenzene
CID 176587075
N-[(3,5-difluoro-4-heptoxyphenyl)methyl]ethanamine
CID 79892240
2,3,5-trifluoro-4-hexoxyaniline
CID 118474907
1-(3,5-difluoro-4-pentoxyphenyl)ethanone
CID 91657642
N-[(3,5-difluoro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine
CID 79883668

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene?
The IUPAC name of 1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene (CID 101373438) is 1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene.
What is the SMILES notation for 1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene?
The canonical SMILES for 1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene is CCCCCCCCCCOc1c(F)cc(-c2c(-c3cc(F)c(OCCCCCCCCCC)c(F)c3)c(-c3cc(F)c(OCCCCCCCCCC)c(F)c3)c(-c3cc(F)c(OCCCCCCCCCC)c(F)c3)c(-c3cc(F)c(OCCCCCCCCCC)c(F)c3)c2-c2cc(F)c(OCCCCCCCCCC)c(F)c2)cc1F.
What is the InChIKey of 1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene?
The InChIKey is GIJVGEVSUGMJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H138F12O6/c1-7-13-19-25-31-37-43-49-55-115-97-79(103)61-73(62-80(97)104)91-92(74-63-81(105)98(82(106)64-74)116-56-50-44-38-32-26-20-14-8-2)94(76-67-85(109)100(86(110)68-76)118-58-52-46-40-34-28-22-16-10-4)96(78-71-89(113)102(90(114)72-78)120-60-54-48-42-36-30-24-18-12-6)95(77-69-87(111)101(88(112)70-77)119-59-53-47-41-35-29-23-17-11-5)93(91)75-65-83(107)99(84(108)66-75)117-57-51-45-39-33-27-21-15-9-3/h61-72H,7-60H2,1-6H3.
What are the key properties of 1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene?
1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene has a molecular weight of 1688.20 g/mol, XLogP of 34.47, 66 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene is sourced from PubChem (CID 101373438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).