1-[4-(3-tert-butyl-5-phenylphenyl)phenyl]adamantane

C32H36 — CID 168808380

IUPAC1-[4-(3-tert-butyl-5-phenylphenyl)phenyl]adamantane
SMILESCC(C)(C)c1cc(-c2ccccc2)cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C32H36/c1-31(2,3)30-17-27(25-7-5-4-6-8-25)16-28(18-30)26-9-11-29(12-10-26)32-19-22-13-23(20-32)15-24(14-22)21-32/h4-12,16-18,22-24H,13-15,19-21H2,1-3H3
InChIKeyFMDBPZNAIMHJBN-UHFFFAOYSA-N
MW420.64 g/mol
LogP8.79
Rot. Bonds3

About 1-[4-(3-tert-butyl-5-phenylphenyl)phenyl]adamantane

1-[4-(3-tert-butyl-5-phenylphenyl)phenyl]adamantane (PubChem CID 168808380) has the molecular formula C32H36 and a molecular weight of 420.64 g/mol. Its IUPAC name is 1-[4-(3-tert-butyl-5-phenylphenyl)phenyl]adamantane.

Molecular Properties

Compound Name1-[4-(3-tert-butyl-5-phenylphenyl)phenyl]adamantane
PubChem CID168808380
Molecular FormulaC32H36
Molecular Weight420.64 g/mol
Exact Mass420.28
IUPAC Name1-[4-(3-tert-butyl-5-phenylphenyl)phenyl]adamantane
SMILESCC(C)(C)c1cc(-c2ccccc2)cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C32H36/c1-31(2,3)30-17-27(25-7-5-4-6-8-25)16-28(18-30)26-9-11-29(12-10-26)32-19-22-13-23(20-32)15-24(14-22)21-32/h4-12,16-18,22-24H,13-15,19-21H2,1-3H3
InChIKeyFMDBPZNAIMHJBN-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-(3-tert-butyl-5-phenylphenyl)phenyl]adamantane?
The IUPAC name of 1-[4-(3-tert-butyl-5-phenylphenyl)phenyl]adamantane (CID 168808380) is 1-[4-(3-tert-butyl-5-phenylphenyl)phenyl]adamantane.
What is the SMILES notation for 1-[4-(3-tert-butyl-5-phenylphenyl)phenyl]adamantane?
The canonical SMILES for 1-[4-(3-tert-butyl-5-phenylphenyl)phenyl]adamantane is CC(C)(C)c1cc(-c2ccccc2)cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1.
What is the InChIKey of 1-[4-(3-tert-butyl-5-phenylphenyl)phenyl]adamantane?
The InChIKey is FMDBPZNAIMHJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36/c1-31(2,3)30-17-27(25-7-5-4-6-8-25)16-28(18-30)26-9-11-29(12-10-26)32-19-22-13-23(20-32)15-24(14-22)21-32/h4-12,16-18,22-24H,13-15,19-21H2,1-3H3.
What are the key properties of 1-[4-(3-tert-butyl-5-phenylphenyl)phenyl]adamantane?
1-[4-(3-tert-butyl-5-phenylphenyl)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-(3-tert-butyl-5-phenylphenyl)phenyl]adamantane is sourced from PubChem (CID 168808380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).