1-[4-(3-tert-butylphenyl)naphthalen-1-yl]adamantane

C30H34 — CID 168808398

IUPAC1-[4-(3-tert-butylphenyl)naphthalen-1-yl]adamantane
SMILESCC(C)(C)c1cccc(-c2ccc(C34CC5CC(CC(C5)C3)C4)c3ccccc23)c1
InChIInChI=1S/C30H34/c1-29(2,3)24-8-6-7-23(16-24)25-11-12-28(27-10-5-4-9-26(25)27)30-17-20-13-21(18-30)15-22(14-20)19-30/h4-12,16,20-22H,13-15,17-19H2,1-3H3
InChIKeyATAROBWHIAFAAF-UHFFFAOYSA-N
MW394.60 g/mol
LogP8.27
Rot. Bonds2

About 1-[4-(3-tert-butylphenyl)naphthalen-1-yl]adamantane

1-[4-(3-tert-butylphenyl)naphthalen-1-yl]adamantane (PubChem CID 168808398) has the molecular formula C30H34 and a molecular weight of 394.60 g/mol. Its IUPAC name is 1-[4-(3-tert-butylphenyl)naphthalen-1-yl]adamantane.

Molecular Properties

Compound Name1-[4-(3-tert-butylphenyl)naphthalen-1-yl]adamantane
PubChem CID168808398
Molecular FormulaC30H34
Molecular Weight394.60 g/mol
Exact Mass394.27
IUPAC Name1-[4-(3-tert-butylphenyl)naphthalen-1-yl]adamantane
SMILESCC(C)(C)c1cccc(-c2ccc(C34CC5CC(CC(C5)C3)C4)c3ccccc23)c1
InChIInChI=1S/C30H34/c1-29(2,3)24-8-6-7-23(16-24)25-11-12-28(27-10-5-4-9-26(25)27)30-17-20-13-21(18-30)15-22(14-20)19-30/h4-12,16,20-22H,13-15,17-19H2,1-3H3
InChIKeyATAROBWHIAFAAF-UHFFFAOYSA-N
XLogP8.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-[4-[4-(3-methyl-5-phenylphenyl)phenyl]naphthalen-1-yl]adamantane
CID 169055147
2-[4-[4-(1-adamantyl)naphthalen-1-yl]-2-isocyanophenyl]-4,6-diphenyl-1,3,5-triazine
CID 168808393
1,2-bis(3-tert-butylphenyl)benzene
CID 164767999
1-[4-(3-tert-butyl-5-phenylphenyl)phenyl]adamantane
CID 168808380
4-(3-tert-butylphenyl)naphthalene-1-carbonitrile
CID 164818799
2-[4-[4-(1-adamantyl)naphthalen-1-yl]phenyl]-4,6-bis(4-isocyanophenyl)-1,3,5-triazine
CID 168808115
2-(1-adamantyl)-6-[3-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]phenyl]-4-methylphenol
CID 102159811
N-[4-[4-(1-adamantyl)naphthalen-1-yl]phenyl]-9,9-dimethyl-N-(2-naphthalen-1-ylphenyl)fluoren-2-amine
CID 168764893
5,6-bis(3-tert-butylphenyl)-1,2-dihydroacenaphthylene
CID 101102131
4-[3-[4-(1-adamantyl)phenyl]-5-tert-butylphenyl]dibenzofuran
CID 170924880
1-tert-butyl-3-(3-tert-butylphenyl)benzene;ethane
CID 159548907
9-[4-[4-(1-adamantyl)phenyl]phenyl]-3-tert-butylcarbazole
CID 168808571

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-tert-butylphenyl)naphthalen-1-yl]adamantane?
The IUPAC name of 1-[4-(3-tert-butylphenyl)naphthalen-1-yl]adamantane (CID 168808398) is 1-[4-(3-tert-butylphenyl)naphthalen-1-yl]adamantane.
What is the SMILES notation for 1-[4-(3-tert-butylphenyl)naphthalen-1-yl]adamantane?
The canonical SMILES for 1-[4-(3-tert-butylphenyl)naphthalen-1-yl]adamantane is CC(C)(C)c1cccc(-c2ccc(C34CC5CC(CC(C5)C3)C4)c3ccccc23)c1.
What is the InChIKey of 1-[4-(3-tert-butylphenyl)naphthalen-1-yl]adamantane?
The InChIKey is ATAROBWHIAFAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34/c1-29(2,3)24-8-6-7-23(16-24)25-11-12-28(27-10-5-4-9-26(25)27)30-17-20-13-21(18-30)15-22(14-20)19-30/h4-12,16,20-22H,13-15,17-19H2,1-3H3.
What are the key properties of 1-[4-(3-tert-butylphenyl)naphthalen-1-yl]adamantane?
1-[4-(3-tert-butylphenyl)naphthalen-1-yl]adamantane has a molecular weight of 394.60 g/mol, XLogP of 8.27, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-tert-butylphenyl)naphthalen-1-yl]adamantane is sourced from PubChem (CID 168808398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).