1,3,5,7-tetrakis[4-[4-(trifluoromethyl)phenyl]phenyl]adamantane

C62H44F12 — CID 56647379

IUPAC1,3,5,7-tetrakis[4-[4-(trifluoromethyl)phenyl]phenyl]adamantane
SMILESFC(F)(F)c1ccc(-c2ccc(C34CC5(c6ccc(-c7ccc(C(F)(F)F)cc7)cc6)CC(c6ccc(-c7ccc(C(F)(F)F)cc7)cc6)(C3)CC(c3ccc(-c6ccc(C(F)(F)F)cc6)cc3)(C4)C5)cc2)cc1
InChIInChI=1S/C62H44F12/c63-59(64,65)51-25-9-43(10-26-51)39-1-17-47(18-2-39)55-33-56(48-19-3-40(4-20-48)44-11-27-52(28-12-44)60(66,67)68)36-57(34-55,49-21-5-41(6-22-49)45-13-29-53(30-14-45)61(69,70)71)38-58(35-55,37-56)50-23-7-42(8-24-50)46-15-31-54(32-16-46)62(72,73)74/h1-32H,33-38H2
InChIKeyMAMNAGVGENVUCO-UHFFFAOYSA-N
MW1017.01 g/mol
LogP18.86
Rot. Bonds8

About 1,3,5,7-tetrakis[4-[4-(trifluoromethyl)phenyl]phenyl]adamantane

1,3,5,7-tetrakis[4-[4-(trifluoromethyl)phenyl]phenyl]adamantane (PubChem CID 56647379) has the molecular formula C62H44F12 and a molecular weight of 1017.01 g/mol. Its IUPAC name is 1,3,5,7-tetrakis[4-[4-(trifluoromethyl)phenyl]phenyl]adamantane.

Molecular Properties

Compound Name1,3,5,7-tetrakis[4-[4-(trifluoromethyl)phenyl]phenyl]adamantane
PubChem CID56647379
Molecular FormulaC62H44F12
Molecular Weight1017.01 g/mol
Exact Mass1016.33
IUPAC Name1,3,5,7-tetrakis[4-[4-(trifluoromethyl)phenyl]phenyl]adamantane
SMILESFC(F)(F)c1ccc(-c2ccc(C34CC5(c6ccc(-c7ccc(C(F)(F)F)cc7)cc6)CC(c6ccc(-c7ccc(C(F)(F)F)cc7)cc6)(C3)CC(c3ccc(-c6ccc(C(F)(F)F)cc6)cc3)(C4)C5)cc2)cc1
InChIInChI=1S/C62H44F12/c63-59(64,65)51-25-9-43(10-26-51)39-1-17-47(18-2-39)55-33-56(48-19-3-40(4-20-48)44-11-27-52(28-12-44)60(66,67)68)36-57(34-55,49-21-5-41(6-22-49)45-13-29-53(30-14-45)61(69,70)71)38-58(35-55,37-56)50-23-7-42(8-24-50)46-15-31-54(32-16-46)62(72,73)74/h1-32H,33-38H2
InChIKeyMAMNAGVGENVUCO-UHFFFAOYSA-N
XLogP18.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.01
LogP ≤ 518.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(1-chlorocyclopropyl)-4-(trifluoromethyl)benzene
CID 69409357
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
1-(trifluoromethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]benzene
CID 143875518
azane;1-(1-methylcyclopropyl)-4-(trifluoromethyl)benzene
CID 66801661
5-[4-(trifluoromethyl)phenyl]-2-azabicyclo[3.1.1]heptane
CID 115068369
ethane;1-[4-(trifluoromethyl)phenyl]cyclopropan-1-amine
CID 145295879
trihydroxy-[4-[4-(trifluoromethyl)phenyl]phenyl]silane
CID 90172329
4-[4-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane
CID 115063882
N',N'-diethyl-N-[[3-[4-(trifluoromethyl)phenyl]-1-bicyclo[1.1.1]pentanyl]methyl]ethane-1,2-diamine
CID 162537190
4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]-7-[4-(4-methylphenyl)phenyl]-1-adamantyl]phenyl]benzoic acid
CID 123866797
1,3-dichloro-5-[4-(trifluoromethyl)phenyl]benzene
CID 57139215
1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene
CID 19095059

Frequently Asked Questions

What is the IUPAC name of 1,3,5,7-tetrakis[4-[4-(trifluoromethyl)phenyl]phenyl]adamantane?
The IUPAC name of 1,3,5,7-tetrakis[4-[4-(trifluoromethyl)phenyl]phenyl]adamantane (CID 56647379) is 1,3,5,7-tetrakis[4-[4-(trifluoromethyl)phenyl]phenyl]adamantane.
What is the SMILES notation for 1,3,5,7-tetrakis[4-[4-(trifluoromethyl)phenyl]phenyl]adamantane?
The canonical SMILES for 1,3,5,7-tetrakis[4-[4-(trifluoromethyl)phenyl]phenyl]adamantane is FC(F)(F)c1ccc(-c2ccc(C34CC5(c6ccc(-c7ccc(C(F)(F)F)cc7)cc6)CC(c6ccc(-c7ccc(C(F)(F)F)cc7)cc6)(C3)CC(c3ccc(-c6ccc(C(F)(F)F)cc6)cc3)(C4)C5)cc2)cc1.
What is the InChIKey of 1,3,5,7-tetrakis[4-[4-(trifluoromethyl)phenyl]phenyl]adamantane?
The InChIKey is MAMNAGVGENVUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H44F12/c63-59(64,65)51-25-9-43(10-26-51)39-1-17-47(18-2-39)55-33-56(48-19-3-40(4-20-48)44-11-27-52(28-12-44)60(66,67)68)36-57(34-55,49-21-5-41(6-22-49)45-13-29-53(30-14-45)61(69,70)71)38-58(35-55,37-56)50-23-7-42(8-24-50)46-15-31-54(32-16-46)62(72,73)74/h1-32H,33-38H2.
What are the key properties of 1,3,5,7-tetrakis[4-[4-(trifluoromethyl)phenyl]phenyl]adamantane?
1,3,5,7-tetrakis[4-[4-(trifluoromethyl)phenyl]phenyl]adamantane has a molecular weight of 1017.01 g/mol, XLogP of 18.86, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,7-tetrakis[4-[4-(trifluoromethyl)phenyl]phenyl]adamantane is sourced from PubChem (CID 56647379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).