1,2,4,5-tetrakis(2,6-dicyclohexylphenyl)benzene

C78H102 — CID 176589303

IUPAC1,2,4,5-tetrakis(2,6-dicyclohexylphenyl)benzene
SMILESc1cc(C2CCCCC2)c(-c2cc(-c3c(C4CCCCC4)cccc3C3CCCCC3)c(-c3c(C4CCCCC4)cccc3C3CCCCC3)cc2-c2c(C3CCCCC3)cccc2C2CCCCC2)c(C2CCCCC2)c1
InChIInChI=1S/C78H102/c1-9-29-55(30-10-1)63-45-25-46-64(56-31-11-2-12-32-56)75(63)71-53-73(77-67(59-37-17-5-18-38-59)49-27-50-68(77)60-39-19-6-20-40-60)74(78-69(61-41-21-7-22-42-61)51-28-52-70(78)62-43-23-8-24-44-62)54-72(71)76-65(57-33-13-3-14-34-57)47-26-48-66(76)58-35-15-4-16-36-58/h25-28,45-62H,1-24,29-44H2
InChIKeyNTEOMJOXCQBWRT-UHFFFAOYSA-N
MW1039.67 g/mol
LogP24.74
Rot. Bonds12

About 1,2,4,5-tetrakis(2,6-dicyclohexylphenyl)benzene

1,2,4,5-tetrakis(2,6-dicyclohexylphenyl)benzene (PubChem CID 176589303) has the molecular formula C78H102 and a molecular weight of 1039.67 g/mol. Its IUPAC name is 1,2,4,5-tetrakis(2,6-dicyclohexylphenyl)benzene.

Molecular Properties

Compound Name1,2,4,5-tetrakis(2,6-dicyclohexylphenyl)benzene
PubChem CID176589303
Molecular FormulaC78H102
Molecular Weight1039.67 g/mol
Exact Mass1038.80
IUPAC Name1,2,4,5-tetrakis(2,6-dicyclohexylphenyl)benzene
SMILESc1cc(C2CCCCC2)c(-c2cc(-c3c(C4CCCCC4)cccc3C3CCCCC3)c(-c3c(C4CCCCC4)cccc3C3CCCCC3)cc2-c2c(C3CCCCC3)cccc2C2CCCCC2)c(C2CCCCC2)c1
InChIInChI=1S/C78H102/c1-9-29-55(30-10-1)63-45-25-46-64(56-31-11-2-12-32-56)75(63)71-53-73(77-67(59-37-17-5-18-38-59)49-27-50-68(77)60-39-19-6-20-40-60)74(78-69(61-41-21-7-22-42-61)51-28-52-70(78)62-43-23-8-24-44-62)54-72(71)76-65(57-33-13-3-14-34-57)47-26-48-66(76)58-35-15-4-16-36-58/h25-28,45-62H,1-24,29-44H2
InChIKeyNTEOMJOXCQBWRT-UHFFFAOYSA-N
XLogP24.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.67
LogP ≤ 524.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(2,6-dicyclohexylphenyl)anthracene
CID 141325859
1,6-bis(2,6-dicyclopentylphenyl)pyrene
CID 149206447
2,6-di(cycloheptyl)aniline
CID 156891849
2,5-bis(2,6-dicyclohexylphenyl)-3,4-dimethylthiophene
CID 118656631
2-cyclododecylphenol
CID 22381643
(2,3-dichlorophenyl)cycloheptane
CID 166869288
(2,3-dimethylphenyl)cyclodecane
CID 21161883
1-cyclohexyl-2-fluorobenzene;1,3-difluorobenzene
CID 174812283
2,3-dicyclohexylbenzenethiol
CID 22497850
CID 173153342
CID 173153342
2-cyclohexylphenolate
CID 21162907
2-[2-(2-cyclohexylphenyl)phenyl]benzene-1,3-dicarbaldehyde
CID 87274435

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrakis(2,6-dicyclohexylphenyl)benzene?
The IUPAC name of 1,2,4,5-tetrakis(2,6-dicyclohexylphenyl)benzene (CID 176589303) is 1,2,4,5-tetrakis(2,6-dicyclohexylphenyl)benzene.
What is the SMILES notation for 1,2,4,5-tetrakis(2,6-dicyclohexylphenyl)benzene?
The canonical SMILES for 1,2,4,5-tetrakis(2,6-dicyclohexylphenyl)benzene is c1cc(C2CCCCC2)c(-c2cc(-c3c(C4CCCCC4)cccc3C3CCCCC3)c(-c3c(C4CCCCC4)cccc3C3CCCCC3)cc2-c2c(C3CCCCC3)cccc2C2CCCCC2)c(C2CCCCC2)c1.
What is the InChIKey of 1,2,4,5-tetrakis(2,6-dicyclohexylphenyl)benzene?
The InChIKey is NTEOMJOXCQBWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H102/c1-9-29-55(30-10-1)63-45-25-46-64(56-31-11-2-12-32-56)75(63)71-53-73(77-67(59-37-17-5-18-38-59)49-27-50-68(77)60-39-19-6-20-40-60)74(78-69(61-41-21-7-22-42-61)51-28-52-70(78)62-43-23-8-24-44-62)54-72(71)76-65(57-33-13-3-14-34-57)47-26-48-66(76)58-35-15-4-16-36-58/h25-28,45-62H,1-24,29-44H2.
What are the key properties of 1,2,4,5-tetrakis(2,6-dicyclohexylphenyl)benzene?
1,2,4,5-tetrakis(2,6-dicyclohexylphenyl)benzene has a molecular weight of 1039.67 g/mol, XLogP of 24.74, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrakis(2,6-dicyclohexylphenyl)benzene is sourced from PubChem (CID 176589303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).