1-[4-[3,5-bis(2-tert-butylphenyl)phenyl]-3,5-bis[2-(trifluoromethyl)phenyl]phenyl]adamantane

C56H54F6 — CID 176828087

IUPAC1-[4-[3,5-bis(2-tert-butylphenyl)phenyl]-3,5-bis[2-(trifluoromethyl)phenyl]phenyl]adamantane
SMILESCC(C)(C)c1ccccc1-c1cc(-c2ccccc2C(C)(C)C)cc(-c2c(-c3ccccc3C(F)(F)F)cc(C34CC5CC(CC(C5)C3)C4)cc2-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C56H54F6/c1-52(2,3)47-19-11-7-15-41(47)37-26-38(42-16-8-12-20-48(42)53(4,5)6)28-39(27-37)51-45(43-17-9-13-21-49(43)55(57,58)59)29-40(54-31-34-23-35(32-54)25-36(24-34)33-54)30-46(51)44-18-10-14-22-50(44)56(60,61)62/h7-22,26-30,34-36H,23-25,31-33H2,1-6H3
InChIKeySWDUVSDXTZCZLN-UHFFFAOYSA-N
MW841.04 g/mol
LogP17.12
Rot. Bonds6

About 1-[4-[3,5-bis(2-tert-butylphenyl)phenyl]-3,5-bis[2-(trifluoromethyl)phenyl]phenyl]adamantane

1-[4-[3,5-bis(2-tert-butylphenyl)phenyl]-3,5-bis[2-(trifluoromethyl)phenyl]phenyl]adamantane (PubChem CID 176828087) has the molecular formula C56H54F6 and a molecular weight of 841.04 g/mol. Its IUPAC name is 1-[4-[3,5-bis(2-tert-butylphenyl)phenyl]-3,5-bis[2-(trifluoromethyl)phenyl]phenyl]adamantane.

Molecular Properties

Compound Name1-[4-[3,5-bis(2-tert-butylphenyl)phenyl]-3,5-bis[2-(trifluoromethyl)phenyl]phenyl]adamantane
PubChem CID176828087
Molecular FormulaC56H54F6
Molecular Weight841.04 g/mol
Exact Mass840.41
IUPAC Name1-[4-[3,5-bis(2-tert-butylphenyl)phenyl]-3,5-bis[2-(trifluoromethyl)phenyl]phenyl]adamantane
SMILESCC(C)(C)c1ccccc1-c1cc(-c2ccccc2C(C)(C)C)cc(-c2c(-c3ccccc3C(F)(F)F)cc(C34CC5CC(CC(C5)C3)C4)cc2-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C56H54F6/c1-52(2,3)47-19-11-7-15-41(47)37-26-38(42-16-8-12-20-48(42)53(4,5)6)28-39(27-37)51-45(43-17-9-13-21-49(43)55(57,58)59)29-40(54-31-34-23-35(32-54)25-36(24-34)33-54)30-46(51)44-18-10-14-22-50(44)56(60,61)62/h7-22,26-30,34-36H,23-25,31-33H2,1-6H3
InChIKeySWDUVSDXTZCZLN-UHFFFAOYSA-N
XLogP17.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.04
LogP ≤ 517.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-[3,5-bis(2-tert-butylphenyl)phenyl]-1,3-bis(2-tert-butylphenyl)-5-(trifluoromethyl)benzene
CID 176828165
1-[4-(3-tert-butyl-5-phenylphenyl)phenyl]adamantane
CID 168808380
5-(trifluoromethyl)-1,3-bis[2-(trifluoromethyl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]phenyl]benzene
CID 176828118
3-[5-(1-adamantyl)-2-tert-butylphenyl]pyridine
CID 170924955
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
4-[3-[4-(1-adamantyl)phenyl]-5-tert-butylphenyl]dibenzofuran
CID 170924880
1,4-bis[3,5-bis(2-tert-butylphenyl)phenyl]-2,5-bis[2-(2-tert-butylphenyl)phenyl]-3,6-dideuteriobenzene
CID 176589189
3-[4-(1-adamantyl)phenyl]-1-tert-butyl-6-phenyldibenzothiophene
CID 170925001
1,3-difluoro-2-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]benzene
CID 118846513
1-tert-butyl-2-(2-tert-butylphenyl)benzene;phosphane
CID 67329738
1-[3-[4-tert-butyl-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]-5-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 176828076
2,6-bis[2-[3-(1-adamantyl)-5-methylphenyl]phenyl]pyridine
CID 175988132

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(2-tert-butylphenyl)phenyl]-3,5-bis[2-(trifluoromethyl)phenyl]phenyl]adamantane?
The IUPAC name of 1-[4-[3,5-bis(2-tert-butylphenyl)phenyl]-3,5-bis[2-(trifluoromethyl)phenyl]phenyl]adamantane (CID 176828087) is 1-[4-[3,5-bis(2-tert-butylphenyl)phenyl]-3,5-bis[2-(trifluoromethyl)phenyl]phenyl]adamantane.
What is the SMILES notation for 1-[4-[3,5-bis(2-tert-butylphenyl)phenyl]-3,5-bis[2-(trifluoromethyl)phenyl]phenyl]adamantane?
The canonical SMILES for 1-[4-[3,5-bis(2-tert-butylphenyl)phenyl]-3,5-bis[2-(trifluoromethyl)phenyl]phenyl]adamantane is CC(C)(C)c1ccccc1-c1cc(-c2ccccc2C(C)(C)C)cc(-c2c(-c3ccccc3C(F)(F)F)cc(C34CC5CC(CC(C5)C3)C4)cc2-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of 1-[4-[3,5-bis(2-tert-butylphenyl)phenyl]-3,5-bis[2-(trifluoromethyl)phenyl]phenyl]adamantane?
The InChIKey is SWDUVSDXTZCZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H54F6/c1-52(2,3)47-19-11-7-15-41(47)37-26-38(42-16-8-12-20-48(42)53(4,5)6)28-39(27-37)51-45(43-17-9-13-21-49(43)55(57,58)59)29-40(54-31-34-23-35(32-54)25-36(24-34)33-54)30-46(51)44-18-10-14-22-50(44)56(60,61)62/h7-22,26-30,34-36H,23-25,31-33H2,1-6H3.
What are the key properties of 1-[4-[3,5-bis(2-tert-butylphenyl)phenyl]-3,5-bis[2-(trifluoromethyl)phenyl]phenyl]adamantane?
1-[4-[3,5-bis(2-tert-butylphenyl)phenyl]-3,5-bis[2-(trifluoromethyl)phenyl]phenyl]adamantane has a molecular weight of 841.04 g/mol, XLogP of 17.12, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-bis(2-tert-butylphenyl)phenyl]-3,5-bis[2-(trifluoromethyl)phenyl]phenyl]adamantane is sourced from PubChem (CID 176828087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).