1-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]adamantane

C32H36 — CID 170924975

IUPAC1-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]adamantane
SMILESCC(C)(C)c1ccc(-c2ccc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2)cc1
InChIInChI=1S/C32H36/c1-31(2,3)29-12-8-27(9-13-29)25-4-6-26(7-5-25)28-10-14-30(15-11-28)32-19-22-16-23(20-32)18-24(17-22)21-32/h4-15,22-24H,16-21H2,1-3H3
InChIKeyNQJVUEPEDANMOC-UHFFFAOYSA-N
MW420.64 g/mol
LogP8.79
Rot. Bonds3

About 1-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]adamantane

1-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]adamantane (PubChem CID 170924975) has the molecular formula C32H36 and a molecular weight of 420.64 g/mol. Its IUPAC name is 1-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]adamantane.

Molecular Properties

Compound Name1-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]adamantane
PubChem CID170924975
Molecular FormulaC32H36
Molecular Weight420.64 g/mol
Exact Mass420.28
IUPAC Name1-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]adamantane
SMILESCC(C)(C)c1ccc(-c2ccc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2)cc1
InChIInChI=1S/C32H36/c1-31(2,3)29-12-8-27(9-13-29)25-4-6-26(7-5-25)28-10-14-30(15-11-28)32-19-22-16-23(20-32)18-24(17-22)21-32/h4-15,22-24H,16-21H2,1-3H3
InChIKeyNQJVUEPEDANMOC-UHFFFAOYSA-N
XLogP8.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.64
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]adamantane?
The IUPAC name of 1-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]adamantane (CID 170924975) is 1-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]adamantane.
What is the SMILES notation for 1-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]adamantane?
The canonical SMILES for 1-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]adamantane is CC(C)(C)c1ccc(-c2ccc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]adamantane?
The InChIKey is NQJVUEPEDANMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36/c1-31(2,3)29-12-8-27(9-13-29)25-4-6-26(7-5-25)28-10-14-30(15-11-28)32-19-22-16-23(20-32)18-24(17-22)21-32/h4-15,22-24H,16-21H2,1-3H3.
What are the key properties of 1-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]adamantane?
1-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]adamantane has a molecular weight of 420.64 g/mol, XLogP of 8.79, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-tert-butylphenyl)phenyl]phenyl]adamantane is sourced from PubChem (CID 170924975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).